Trifoliol
PubChem CID: 5487671
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| Compound Synonyms | Trifoliol, 1857-26-7, 3,7-Dihydroxy-9-methoxycoumestan, 7,10-Dihydroxy-12-methoxycoumestan, UNII-9SP6AE750W, 3,7-dihydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one, 9SP6AE750W, DTXSID30171797, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,7-dihydroxy-9-methoxy-, 3,7-DIHYDROXY-9-METHOXY-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE, 3,7-Dihydroxy-9-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one, DTXCID5094288, CHEBI:174836, LMPK12090030, Q27273098, 3,7-dihydroxy-9-methoxy-[1]benzouro[3,2-c]chromen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COcccO)ccc6)occ5c=O)occ6cccc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Medicago sativa (alfalfa) infected with leafspot (Ascochyta imperfecta) and Trifolium repens (white clover). Trifoliol is found in many foods, some of which are tea, herbs and spices, green vegetables, and alfalfa. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 3,7-dihydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Inchi Key | YFVNQUXNYCREJW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3,7-Dihydroxy-9-methoxycoumestan, 7,10-Dihydroxy-12-methoxycoumestan, Trifoliol, trifoliol |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Trifoliol |
| Kingdom | Organic compounds |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.25 |
| 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/C16H10O6/c1-20-8-5-10(18)13-12(6-8)21-15-9-3-2-7(17)4-11(9)22-16(19)14(13)15/h2-6,17-18H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C2C(=O)OC4=C3C=CC(=C4)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumestans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all