[(1R,2S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-2,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 101316992
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC34CCC(CCC3CC2C1)C4 |
| Np Classifier Class | Grayanotoxane diterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@@H]O)[C@]C[C@H][C@]C5)C)O))CC[C@H]6[C@@][C@H][C@@]%11O)CC)C)[C@H][C@@H]5O))O)))))C)O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC34CCC(CCC3CC2C1)C4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-2,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H36O8 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CCC(CCC3CC2C1)C4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGKQYJVHMKHZMF-ZLVALDHDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.088 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.35 |
| Synonyms | lyoniol d |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO |
| Compound Name | [(1R,2S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-2,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8986364000000004 |
| Inchi | InChI=1S/C22H36O8/c1-10(23)30-17-16(26)21-8-11(19(4,27)9-21)6-7-12(21)20(5,28)14-13(24)15(25)18(2,3)22(14,17)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14+,15+,16-,17-,19-,20-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@]23C[C@@H](CC[C@H]2[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)[C@](C3)(C)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all