triptohypol E
PubChem CID: 44559123
Connections displayed (default: 10).
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| Compound Synonyms | triptohypol E, CHEMBL463796, CHEBI:132342, 3beta-hydroxy-11alpha-methoxyurs-12-ene, (3beta,11alpha)-11-methoxyurs-12-en-3-ol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Is Pains | False |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNPBJHZABOJXGA-HPBGPLOVSA-N |
| Fcsp3 | 0.935483870967742 |
| Rotatable Bond Count | 1.0 |
| Compound Name | triptohypol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.923081000000001 |
| Inchi | InChI=1S/C31H52O2/c1-19-10-13-28(5)16-17-30(7)21(25(28)20(19)2)18-22(33-9)26-29(6)14-12-24(32)27(3,4)23(29)11-15-31(26,30)8/h18-20,22-26,32H,10-17H2,1-9H3/t19-,20+,22-,23+,24+,25+,26-,28-,29+,30-,31-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]2[C@H]1C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients