(3beta,16alpha)-13,28-Epoxyoleanane-3,16-diol
PubChem CID: 12114129
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| Compound Synonyms | Protoprimulagenin A, (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol, 2611-08-7, CHEBI:70987, 13,28-Epoxyoleanane-3,16-diol (3beta,16alpha)-, Oleanane-3,16-diol, 13,28-epoxy-, (3beta,16alpha)-, (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10-diol, CHEMBL496639, Q27139233 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@]C)[C@]C)CC[C@@H][C@][C@H]6CC[C@]%10[C@H][C@]%14CO5))CCCC6)C)C))))))))))C)CC[C@@H]C6C)C))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFBHIAAGGTTWAT-DNSXXVLGSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -5.563 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.634 |
| Synonyms | protoprimulagenin a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC |
| Compound Name | (3beta,16alpha)-13,28-Epoxyoleanane-3,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.917707400000002 |
| Inchi | InChI=1S/C30H50O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,26-,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O |
| Nring | 6.0 |
| 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 Jacquinia Ruscifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Lepisorus Thunbergianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all