Tephrosol
PubChem CID: 14704585
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| Compound Synonyms | Tephrosol, 3-Hydroxy-2-methoxy-8,9-methylenedioxycoumestan, 16-hydroxy-15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one, 16-hydroxy-15-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one, CHEBI:196335, LMPK12090034, 75656-29-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COcccccc6O)))oc=O)cc6occ5cccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CC4OCOC4CC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-hydroxy-15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H10O7 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3cc4c(cc3c12)OCO4 |
| Inchi Key | BNMBLJAZXHNNMI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | tephrosol |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cO, cOC, coc |
| Compound Name | Tephrosol |
| Exact Mass | 326.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 326.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H10O7/c1-20-12-3-8-10(4-9(12)18)24-17(19)15-7-2-13-14(22-6-21-13)5-11(7)23-16(8)15/h2-5,18H,6H2,1H3 |
| Smiles | COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4O3)OCO5)C(=O)O2)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Villosa (Plant) Rel Props:Reference:ISBN:9788172363178