Epicubebol Glycoside
PubChem CID: 44567052
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| Compound Synonyms | epicubebol glycoside, (2S,3R,4S,5R,6R)-2-(((4R,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yl-4-tricyclo(4.4.0.01,5)decanyl)oxy)-6-methyloxane-3,4,5-triol, (2S,3R,4S,5R,6R)-2-[[(4R,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl]oxy]-6-methyloxane-3,4,5-triol, CHEMBL463058 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC34CCCCC3C24)CC1 |
| Np Classifier Class | Cubebane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CC[C@H]C[C@H]6[C@H]3[C@@]C)CC6))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O))))))))))C)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC34CCCCC3C24)OC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[[(4R,5R,6R,7S,10R)-4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H36O5 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC34CCCCC3C24)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKKOWVSRAGJQRQ-QAASZDOASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.709 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.567 |
| Synonyms | epicubebol glycoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC |
| Compound Name | Epicubebol Glycoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7096868000000005 |
| Inchi | InChI=1S/C21H36O5/c1-10(2)13-7-6-11(3)21-9-8-20(5,18(21)14(13)21)26-19-17(24)16(23)15(22)12(4)25-19/h10-19,22-24H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18+,19+,20-,21?/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@H]2C13[C@@H]2[C@](CC3)(C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)O)O)O)C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all