3-Methyloximo-Olean-12-En-29-Oic Acid
PubChem CID: 44566379
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL524160, 3-methyloximo-olean-12-en-29-oic acid, BDBM50250361, (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-methoxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P06766 |
| Iupac Name | (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-methoxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C31H49NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAJCKHUHILYREB-VMJQRFLMSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.405 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.143 |
| Compound Name | 3-Methyloximo-Olean-12-En-29-Oic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 483.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 483.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.589669400000004 |
| Inchi | InChI=1S/C31H49NO3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32-35-8)10-9-20-21-19-28(4,25(33)34)16-15-27(21,3)17-18-30(20,31)6/h9,21-23H,10-19H2,1-8H3,(H,33,34)/b32-24-/t21-,22-,23+,27+,28+,29-,30+,31+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC/C(=N/OC)/C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Indicum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all