11-Oxo-alpha-amyrin
PubChem CID: 69166285
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| Compound Synonyms | 11-oxo-alpha-amyrin, 11-Oxo-, A-amyrin, 2118-90-3, SCHEMBL4733376, EX-A7099, HY-N10601, TS-10246, CS-0616914, (1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHBYXZSSQWLZHC-PGAMCGFJSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.647 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.084 |
| Compound Name | 11-Oxo-alpha-amyrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.580914400000001 |
| Inchi | InChI=1S/C30H48O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h17-19,22-25,32H,9-16H2,1-8H3/t18-,19+,22+,23+,24+,25-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asphodeline Tenuior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bothriocline Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Sancta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Iris Hoogiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Metzgeria Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ocimum Kilimandscharicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Skimmia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all