Villol
PubChem CID: 44257414
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| Compound Synonyms | Villol, 6,12a-Dihydroxysumatrol, Compound NP-001617, LMPK12060043, AKOS040740046, 65206-37-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COcccOCO)CCc6cc%10OC)))))O)C=O)ccO6)cCCOc5cc9O)))))C=C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,13,21-trihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 |
| Inchi Key | CDZUQIFWCXAIFB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | villol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, cC(C)=O, cO, cOC, cOC(C)O |
| Compound Name | Villol |
| Exact Mass | 442.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 442.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H22O9/c1-9(2)13-5-10-14(30-13)7-12(24)18-19(10)32-21-22(26)31-15-8-17(29-4)16(28-3)6-11(15)23(21,27)20(18)25/h6-8,13,21-22,24,26-27H,1,5H2,2-4H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C(C3=C2OC4C(OC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)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; ISBN:9788185042084