Showing metabocard for Penicisochroman D (MMDBc0013119)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 04:29:36 UTC
Update Date2025-10-07 16:06:05 UTC
Metabolite IDMMDBc0013119
Metabolite Identification
Common NamePenicisochroman D
DescriptionPenicisochroman D is a member of the class of natural products known as chroman derivatives, specifically classified as a metabolite. This compound has garnered attention in the field of chemistry due to its unique structural features and potential biological activities. Recent studies have focused on elucidating its structure, with significant advancements made in the revision of its structural configuration and the determination of its absolute configuration, highlighting its complexity and importance in natural product chemistry (PMID:24033077 ). While the biological implications of penicisochroman D are still being explored, its classification as a metabolite suggests potential roles in various biochemical pathways, possibly influencing physiological processes. The ongoing research into penicisochroman D not only enhances our understanding of its chemical properties but also opens avenues for investigating its potential applications in pharmaceuticals and therapeutics.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9af1082300>


  Mrv1533004161506142D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9af1082300>

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3D SDF for #<Metabolite:0x00007f9af1082300>

  Mrv1533004161506142D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013119

> <DATABASE_NAME>
MIME

> <SMILES>
CC1CC2=CC=CC(O)=C2CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-7-5-8-3-2-4-10(11)9(8)6-12-7/h2-4,7,11H,5-6H2,1H3

> <INCHI_KEY>
DKYYYKAZIVROLW-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.938117445377465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-3,4-dihydro-1H-2-benzopyran-8-ol

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.001920761666666

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.164534788975143

> <JCHEM_PKA_STRONGEST_BASIC>
-4.177128689449901

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.33440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3,4-dihydro-1H-2-benzopyran-8-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f9af1082300>
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PDB for #<Metabolite:0x00007f9af1082300>
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    2                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for #<Metabolite:0x00007f9af1082300>
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SMILES for #<Metabolite:0x00007f9af1082300>
CC1CC2=CC=CC(O)=C2CO1
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INCHI for #<Metabolite:0x00007f9af1082300>
InChI=1S/C10H12O2/c1-7-5-8-3-2-4-10(11)9(8)6-12-7/h2-4,7,11H,5-6H2,1H3
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SynonymsNot Available
Molecular FormulaC10H12O2
Average Mass164.204
Monoisotopic Mass164.083729626
IUPAC Name3-methyl-3,4-dihydro-1H-2-benzopyran-8-ol
Traditional Name3-methyl-3,4-dihydro-1H-2-benzopyran-8-ol
CAS Registry NumberNot Available
SMILES
CC1CC2=CC=CC(O)=C2CO1
InChI Identifier
InChI=1S/C10H12O2/c1-7-5-8-3-2-4-10(11)9(8)6-12-7/h2-4,7,11H,5-6H2,1H3
InChI KeyDKYYYKAZIVROLW-UHFFFAOYSA-N