11-Methylgerberinol
PubChem CID: 101690823
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| Compound Synonyms | 11-methylgerberinol, CHEBI:172609, DTXSID701185967, 3,3'-Ethylidenebis(4-hydroxy-5-methyl-2H-1-benzopyran-2-one), 3,3a(2)-Ethylidenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 4-HYDROXY-3-[1-(4-HYDROXY-5-METHYL-2-OXOCHROMEN-3-YL)ETHYL]-5-METHYLCHROMEN-2-ONE, 173559-76-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2CC1CC1CC2CCCCC2CC1C |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=cocccccc6cc%10Ccc=O)occc6O))cC)ccc6)))))))))C)))O)))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Diospyros kaki (Japanese persimmon). 11-Methylgerberinol is found in fruits. |
| Scaffold Graph Node Level | OC1OC2CCCCC2CC1CC1CC2CCCCC2OC1O |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-[1-(4-hydroxy-5-methyl-2-oxochromen-3-yl)ethyl]-5-methylchromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H18O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2cc1Cc1cc2ccccc2oc1=O |
| Inchi Key | DVOGDIBWOOVRGI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 3,3'-Ethylidenebis(4-hydroxy-5-methyl-2H-1-benzopyran-2-one), 11-methylgerberinol |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 11-Methylgerberinol |
| Kingdom | Organic compounds |
| Exact Mass | 378.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H18O6/c1-10-6-4-8-13-15(10)19(23)17(21(25)27-13)12(3)18-20(24)16-11(2)7-5-9-14(16)28-22(18)26/h4-9,12,23-24H,1-3H3 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C(=C2O)C(C)C3=C(C4=C(C=CC=C4OC3=O)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 4-hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Reference:ISBN:9770972795006