[(1R,2R,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate
PubChem CID: 21600055
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)CC2C2C(C1)CC1CC3C(C4CCCC4)CC(C)C3C(C)C12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CCCCC=O)O[C@H][C@@H]O[C@@H][C@@][C@@H]5C=C)[C@@][C@]9C)[C@@H]CC5=O)))ccocc5)))))))O))))C)[C@H]CC=O)OC[C@]6OC=O)C%11)))C))))))))))))))O))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2C(O)CC(C3CCOC3)C2CC2OC3CC(O)OC4COC(O)CC4C3C21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O11 |
| Scaffold Graph Node Bond Level | C=C1C2C(=O)CC(c3ccoc3)C2CC2OC3CC(=O)OC4COC(=O)CC4C3C12 |
| Inchi Key | WQTDOKKJTKGBTA-ZLFFAQKUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | rohituka 3 |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=O, CO, COC, COC(C)=O, coc |
| Compound Name | [(1R,2R,4S,7S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] 2-hydroxy-3-methylpentanoate |
| Exact Mass | 600.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 600.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15?,18-,19-,21-,24+,25?,26+,27-,29+,30+,31+,32+/m0/s1 |
| Smiles | CCC(C)C(C(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@@]3([C@@]1([C@@H](CC3=O)C4=COC=C4)C)O)[C@@]5([C@H]6CC(=O)OC[C@]6(OC(=O)C[C@@H]5O2)C)C)O |
| 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 Aphanamixis Polystachya (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/27598114