Volubinol
PubChem CID: 14283884
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Volubinol, 13,17-dihydroxy-6-(1-hydroxypropan-2-yl)-16-methoxy-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, 13,17-dihydroxy-6-(1-hydroxypropan-2-yl)-16-methoxy-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, CHEBI:179272, LMPK12060044, 93290-65-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | OCCCOccC5)cOCCOccC6C=O)c%10cc%14))))O))cccc6)O))OC)))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,17-dihydroxy-6-(1-hydroxypropan-2-yl)-16-methoxy-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 | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O8 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 |
| Inchi Key | DPDXNBBSGYDSMO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | volubinol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Volubinol |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| 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/C22H22O8/c1-10(8-23)16-5-12-15(29-16)4-3-11-20(12)30-19-9-28-17-7-14(24)18(27-2)6-13(17)22(19,26)21(11)25/h3-4,6-7,10,16,19,23-24,26H,5,8-9H2,1-2H3 |
| Smiles | CC(CO)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)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 Dalbergia Volubilis (Plant) Rel Props:Reference:ISBN:9770972795006