Villinol
PubChem CID: 14427377
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| Compound Synonyms | Villinol, CHEBI:169142, LMPK12060072, 10-hydroxy-16,17,21-trimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COCOcccOC))ccc6-cc%10occCCOc5ccc9c%13=O)))O)))))C=C)C)))))))))))OC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-16,17,21-trimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H22O8 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2 |
| Inchi Key | GMVHFTVCPPCMGW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | villinol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, c=O, cO, cOC, cOC(c)OC, coc |
| Compound Name | Villinol |
| Exact Mass | 438.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H22O8/c1-10(2)14-7-12-15(30-14)8-13(25)20-21(26)19-11-6-17(27-3)18(28-4)9-16(11)31-24(29-5)23(19)32-22(12)20/h6,8-9,14,24-25H,1,7H2,2-5H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4OC)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 Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Villosa (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788172363178; ISBN:9788185042084