Villosinol
PubChem CID: 14704458
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| Compound Synonyms | Villosinol, 12a-Hydroxysumatrol, 10,13-dihydroxy-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, 10,13-dihydroxy-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, Compound NP-016398, LMPK12060041, AKOS040738627, NS00097361, 60077-63-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COcccOCCCc6cc%10OC)))))O)C=O)ccO6)cCCOc5cc9O)))))C=C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,13-dihydroxy-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 | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O8 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 |
| Inchi Key | JCJPVNDLAAXNEX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | villarinol, villosinol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, cC(C)=O, cO, cOC |
| Compound Name | Villosinol |
| Exact Mass | 426.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H22O8/c1-10(2)14-5-11-15(30-14)7-13(24)20-21(11)31-19-9-29-16-8-18(28-4)17(27-3)6-12(16)23(19,26)22(20)25/h6-8,14,19,24,26H,1,5,9H2,2-4H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)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 Piscidia Piscipula (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Tephrosia Villosa (Plant) Rel Props:Reference:ISBN:9788172363178 - 4. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22816306