(1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-4-one
PubChem CID: 101306757
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CC3CCC4CCCC2C43)C2CCC(C3CCCC3)C12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O[C@H]C[C@@H]O)[C@@][C@H][C@@]6C)[C@H]CC=O)[C@]C=CC[C@H]5cccoc5))))))))[C@]6C)[C@@H][C@@H]%10OC%13)))O))))C)))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CC3OCC4CCCC2C43)C2CCC(C3CCOC3)C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O6 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC3OCC4CCCC2C43)C2=CCC(c3ccoc3)C12 |
| Inchi Key | MWPUYUVXTZFYJY-CINZLWFVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nimbidinin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC, coc |
| Compound Name | (1R,2R,5R,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-4-one |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| 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/C26H34O6/c1-23-12-32-20-21(23)26(4,19(29)10-17(23)27)16-9-18(28)24(2)14(13-7-8-31-11-13)5-6-15(24)25(16,3)22(20)30/h6-8,11,14,16-17,19-22,27,29-30H,5,9-10,12H2,1-4H3/t14-,16-,17+,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1 |
| Smiles | C[C@]12CO[C@@H]3[C@@H]1[C@]([C@H](C[C@H]2O)O)([C@H]4CC(=O)[C@@]5([C@@H](CC=C5[C@@]4([C@@H]3O)C)C6=COC=C6)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788171360536; ISBN:9788172360818