Acridocarpusic Acid A
PubChem CID: 44559543
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| Compound Synonyms | ACRIDOCARPUSIC ACID A, CHEMBL470461, (2R,4aS,6aR,6aR,6bR,8aR,9S,12aR,14aS)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid, 721942-56-9 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,4aS,6aR,6aR,6bR,8aR,9S,12aR,14aS)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIJIVKZGVCKVEG-WUMMHROKSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.246 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.017 |
| Compound Name | Acridocarpusic Acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.445335400000002 |
| Inchi | InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h16,18-19,21-22,30H,6-15,17H2,1-5H3,(H,32,33)/t18-,19-,21-,22-,25+,26-,27-,28-,29+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H](C2=C1)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acridocarpus Vivy (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all