(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-ene-11,16,18-triol
PubChem CID: 102090424
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C2CCC2C3CC3CCC4CCCC2C43)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O[C@H]C[C@@H]O)[C@@][C@H][C@@]6C)[C@H]CC[C@@]C=CC[C@H]5cccoc5))))))))[C@]6C)[C@@H][C@@H]%10OC%13)))O))))C)))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC4C5CCC(C6CCOC6)C5CCC4C(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-ene-11,16,18-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H36O5 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CC2OCC4CCCC3C42)C(c2ccoc2)C1 |
| Inchi Key | ISOLELCWKGNNOX-BMRYGCEKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | vilasinin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC, coc |
| Compound Name | (1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-ene-11,16,18-triol |
| Exact Mass | 428.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H36O5/c1-23-9-7-17-25(3,16(23)6-5-15(23)14-8-10-30-12-14)22(29)20-21-24(2,13-31-20)18(27)11-19(28)26(17,21)4/h6,8,10,12,15,17-22,27-29H,5,7,9,11,13H2,1-4H3/t15-,17-,18+,19-,20+,21-,22+,23-,24+,25-,26-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4([C@H](C[C@H]([C@@]5([C@@H]4[C@H]([C@H]([C@]3(C1=CC[C@H]2C6=COC=C6)C)O)OC5)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
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