1,3-Diacetylvilasinin
PubChem CID: 52952013
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| Compound Synonyms | 1,3-diacetylvilasinin, 78012-28-9, CHEBI:67293, [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-Acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate, DIACETYLVILASININ, CHEMBL2229171, AKOS040760866, FS-9259, DA-59799, Q27135752, (1S,3R,3aR,5aR,6S,6aR,9R,9aS,11aR,11bR,11cR)-9-(furan-3-yl)-6-hydroxy-3a,6a,9a,11b-tetramethyl-1,2,3,3a,4,5a,6,6a,8,9,9a,10,11,11a,11b,11c-hexadecahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-1,3-diyl diacetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C2CCC2C3CC3CCC4CCCC2C43)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@H]C[C@@H]OC=O)C)))[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 | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC4C5CCC(C6CCOC6)C5CCC4C(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O7 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CC2OCC4CCCC3C42)C(c2ccoc2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGBLBVXSYGYVPN-VQDQNZKNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.658 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.031 |
| Synonyms | 1,3-di-ac-vilasinin, 1,3-diacetylvilasinin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CO, COC, coc |
| Compound Name | 1,3-Diacetylvilasinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| 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 |
| Esol | -5.465886600000001 |
| Inchi | InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]([C@H]5[C@H]2[C@@]1(CO5)C)O)C)C6=COC=C6)C)C)OC(=O)C |
| Nring | 6.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all