[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 23635315
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| Compound Synonyms | CHEMBL3357412 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCC2C1CCC13CCC(CCC21)C3 |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@@]C7)O)CO)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O9 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKXZHTWOHXJEOL-HMQRFDIMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9615384615384616 |
| Logs | -3.373 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.126 |
| Synonyms | crispioside b |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC(C)=O |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.609400600000001 |
| Inchi | InChI=1S/C26H42O9/c1-23-7-3-8-24(2,22(32)35-21-20(31)19(30)18(29)15(11-27)34-21)16(23)6-9-25-10-14(4-5-17(23)25)26(33,12-25)13-28/h14-21,27-31,33H,3-13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| 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 Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Pulicaria Undulata (Plant) Rel Props:Reference:ISBN:9788172362461