methyl 2-[(1R,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
PubChem CID: 44577475
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL513679 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC13CC(C)CC(C4CCCC4)C1CCC2C3C |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@]C)[C@H]CC=O)C6C)C))))O[C@]C=C)[C@@H]6CC[C@@]6C)[C@H]OC=O)C%10)))ccocc5))))))))))))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CC(O)CCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(1R,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O8 |
| Scaffold Graph Node Bond Level | C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CC(=O)CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOYZKWCPWBKPIG-OSEAVKMZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.82 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.295 |
| Synonyms | 17-epi-methyl-6-hydroxyangolensate |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=O, CO, COC, COC(C)=O, coc |
| Compound Name | methyl 2-[(1R,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.071792485714288 |
| Inchi | InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20?,21-,22+,25-,26-,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=C)[C@@]1(CC(=O)O[C@@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(C)C)C(C(=O)OC)O)C |
| Nring | 5.0 |
| 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 Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all