Barbinervic Acid
PubChem CID: 194183
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| Compound Synonyms | Barbinervic acid, 64199-78-6, UNII-8LE3S4VZXX, 8LE3S4VZXX, (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEMBL523209, Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3alpha,4beta)-, URS-12-EN-28-OIC ACID, 3,19,23-TRIHYDROXY-, (3.ALPHA.,4.BETA.)-, Barbinervate, SCHEMBL6273342, DTXSID90982740, HY-N2916, BDBM50253051, AKOS032962679, FS-8717, CS-0023518, 3,19,23-Trihydroxyurs-12-en-28-oic acid, Q27270717 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P18031 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLHQFGOOMKJFLP-JGLQYCRZSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.097 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.542 |
| Compound Name | Barbinervic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0517958000000025 |
| Inchi | InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22-,23-,25+,26-,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lysionotus Pauciflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all