[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate
PubChem CID: 21123503
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| Compound Synonyms | CHEMBL4764171 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1C(C2CCC(C3CCCC3)C2)CC2CCCC3CCC1C32)C1CCCCC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@]C)C=CC)[C@@H]C[C@@H]5OC=O)C)))))cccoc5))))))))[C@H]OC=O)cccccc6))))))))[C@H][C@@H][C@]6C)[C@@H]OC=O)C)))C[C@H][C@@]6C)CO9)))OC=O)C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1C(C2CCC(C3CCOC3)C2)CC2CCCC3COC1C32)C1CCCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H48O12 |
| Scaffold Graph Node Bond Level | O=C(OC1C(C2=CC(c3ccoc3)CC2)CC2CCCC3COC1C32)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOANSNPNWFTAEY-WNNCTZNVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.575 |
| Logs | -4.822 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.864 |
| Synonyms | nimbolidin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, COC, COC(C)=O, cC(=O)OC, coc |
| Compound Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 720.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.4080728615384634 |
| Inchi | InChI=1S/C40H48O12/c1-21-27(26-14-15-47-19-26)16-28(49-22(2)41)33(21)40(7)29(17-32(44)46-8)39(6)31(51-24(4)43)18-30(50-23(3)42)38(5)20-48-34(35(38)39)36(40)52-37(45)25-12-10-9-11-13-25/h9-15,19,27-31,34-36H,16-18,20H2,1-8H3/t27-,28+,29-,30-,31+,34-,35+,36-,38-,39+,40-/m1/s1 |
| Smiles | CC1=C([C@H](C[C@H]1C2=COC=C2)OC(=O)C)[C@]3([C@@H]([C@]4([C@H](C[C@H]([C@@]5([C@@H]4[C@H]([C@H]3OC(=O)C6=CC=CC=C6)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all