Bassic acid
PubChem CID: 160465
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| Compound Synonyms | Bassic acid, 465-01-0, (4aS,6aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid, NCI60_034340, SCHEMBL2340848, CHEMBL2003237, DTXSID40963584, CHEBI:167972, NSC696121, NSC-696121, 2,3,23-trihydroxyoleana-5,12-dien-28-oic acid, Oleana-5,12-dien-28-oic acid, 2,3,23-trihydroxy-, (2beta,3beta,4alpha)- |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aS,6aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJGGNIPUSLFYJJ-QJTVMKANSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.935 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.792 |
| Compound Name | Bassic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9132966000000025 |
| Inchi | InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)/t19-,20-,22+,23-,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(CC=C5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)(C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Meliosma Simplicifolia (Plant) Rel Props:Source_db:npass_chem_all