Pisonolic acid
PubChem CID: 70697926
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| Compound Synonyms | Pisonolic acid, CHEBI:67368, gypsogenic acid 23-monomethyl ester, oleananic acid 23alpha-methylcarboxylate, (3beta)-3-hydroxy-23-methoxy-23-oxoolean-12-en-28-oic acid, Q27135826, (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-methoxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTADBTFVRJWIEY-KPKOFJSASA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.211 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.383 |
| Compound Name | Pisonolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.200564000000002 |
| Inchi | InChI=1S/C31H48O5/c1-26(2)14-16-31(24(33)34)17-15-28(4)19(20(31)18-26)8-9-21-27(3)12-11-23(32)30(6,25(35)36-7)22(27)10-13-29(21,28)5/h8,20-23,32H,9-18H2,1-7H3,(H,33,34)/t20-,21+,22+,23-,27+,28+,29+,30-,31-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients