Acetyl-alpha-boswellic acid
PubChem CID: 15181201
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| Compound Synonyms | 89913-60-0, Acetyl-alpha-boswellic acid, 3-alpha-O-acetyl-alpha-boswellic acid, (3alpha,4beta)-3-(Acetyloxy)olean-12-en-23-oic acid, BIO9XQ683U, 3-O-Acetyl-, A-boswellic acid, CHEBI:68104, 3-O-Acetyl-alpha-boswellic acid, UNII-BIO9XQ683U, (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid, CHEMBL1802044, 3-Acetyl-alpha-boswellic acid, ACETYL-.ALPHA.-BOSWELLIC ACID, Olean-12-en-23-oic acid, 3-(acetyloxy)-, (3alpha,4beta)-, alpha-Boswellic acid acetate, (3.ALPHA.,4.BETA.)-3-(ACETYLOXY)OLEAN-12-EN-23-OIC ACID, MFCD03788772, OLEAN-12-EN-23-OIC ACID, 3-(ACETYLOXY)-, (3.ALPHA.,4.BETA.)-, .alpha.-Boswellic acid acetate, Olean-12-en-23-oic acid, 3-(acetyloxy)-, (3a,4ss)-, (3a,4ss)-3-(Acetyloxy)olean-12-en-23-oic acid, 3-O-Acetyl-a-boswellic acid, Acetyl-a-boswellic acid, a-Boswellic acid acetate, ALPHA-BOSWELLIC ACID,3-ACETYL, -boswellic acid acetate, Acetyl-alpha-Boswellig acid, 3-O-Acetyl-??-boswellic acid, SCHEMBL23610475, HY-N3037R, DTXSID80569721, HY-N3037, BDBM50531259, AKOS040760215, FA65592, DA-60276, MS-29263, 3-O-Acetyl-, A-boswellic acid (Standard), CS-0023057, (3alpha)-3-(Acetyloxy)olean-12-en-24-oic acid, 3-O-Acetyl-alpha-boswellic acid, analytical standard, Q27136595, (3,4)-3-(Acetyloxy)olean-12-en-23-oic acid, 3-O-Acetyl--boswellic acid, Acetyl--boswellic acid, (3R,4R,4AR,6AR,6BS,8AR,12AR,14AR,14BR)-3-(ACETYLOXY)-4,6A,6B,8A,11,11,14B-HEPTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P09917, O15296, P05979, P35354 |
| Iupac Name | (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAWGZKRQDHPFCZ-OBHGTAHRSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.359 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.959 |
| Compound Name | Acetyl-alpha-boswellic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.045137600000002 |
| Inchi | InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(5)23-10-9-21-22-19-27(2,3)15-16-28(22,4)17-18-30(21,6)31(23,7)14-11-24(29)32(25,8)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23+,24+,25+,28+,29+,30+,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all