3-ACETYL-11-KETO-beta-BOSWELLIC ACID
PubChem CID: 11168203
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| Compound Synonyms | AKBA, 67416-61-9, 3-acetyl-11-keto-beta-boswellic acid, 3-O-Acetyl-11-keto-beta-Boswellic Acid, AKBA cpd, acetyl-11-ketoboswellic acid, Acetyl-11-keto-beta-boswellic acid, UNII-BS16QT99Q1, BS16QT99Q1, Acetyl-11-keto--boswellic acid, MFCD03788777, CHEMBL237111, (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid, 3alpha-Acetoxy-11-oxo-12-ursen-24-oic acid, Acetyl-11-keto-beta-Boswellic Acid, Boswellia serrata, 3-O-acetyl-11-keto-boswellic acid, 3-Acetyl-11-keto-?-boswellic Acid, 3-O-Acetyl-11-keto-ss-boswellic Acid, AcKBA, (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetoxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid, 3-ACETYL-11-KETO-BETA-BOSWELLIC ACID (USP-RS), 3-ACETYL-11-KETO-BETA-BOSWELLIC ACID [USP-RS], acetyl-11-keto-boswellic acid, AKBA (Standard), 3alpha-acetoxy-11-keto-beta-boswellic acid, Curator_000001, SCHEMBL23610472, HY-N0892R, CHEBI:166842, DTXSID601303401, Acetyl-11-keto-, A-boswellic acid, HY-N0892, 3-Acetyl-11-keto-b-boswellic Acid, 3-Acetyl-11-keto-ss-boswellic acid, BDBM50241262, s9024, Acetyl-11-keto-I(2)-boswellic acid, AKOS026670207, CCG-269792, CS-3736, FA42758, ACETYL-11-OXO-beta-BOSWELLIC ACID, NCGC00482913-02, AC-34814, DA-69987, 3alpha-Acetyl-11-keto-beta-boswellic acid, ACETYL-11-OXO-.BETA.-BOSWELLIC ACID, ACETYL-11-KETO-.BETA.-BOSWELLIC ACID, 11-KETO-.BETA.-BOSWELLIC ACID ACETATE, 3-O-ACETYL-11-KETO-.BETA.-BOSWELLIC ACID, BRD-K54907283-001-01-2, Q27274850, 3.ALPHA.-ACETOXY-11-OXO-12-URSEN-24-OIC ACID, 3.ALPHA.-ACETYL-11-KETO-.BETA.-BOSWELLIC ACID, Acetyl-11-keto- beta -Boswellic Acid, Boswellia serrata, 3-O-Acetyl-11-keto-beta-boswellic acid, analytical standard, (3alpha,4beta)-3-(ACETYLOXY)-11-OXOURS-12-EN-23-OIC ACID, (3.ALPHA.,4.BETA.)-3-(ACETYLOXY)-11-OXOURS-12-EN-23-OIC ACID, 3-O-Acetyl-11-keto-, A-boswellic acid, Acetyl-11-keto-, A-boswellic acid, 3-ACETYL-11-KETO-.BETA.-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA) [DSC], 3-ACETYL-11-KETO-beta-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA), 3-Acetyl-11-keto-beta-boswellic acid, United States Pharmacopeia (USP) Reference Standard, URS-12-EN-23-OIC ACID, 3-(ACETYLOXY)-11-OXO-, (3.ALPHA.,4.BETA.)-, (3R,4R,4AR,6AR,6BS,8AR,11R,12S,12AR,14AR,14BS)-3-(ACETYLOXY)-4,6A,6B,8A,11,12,14B-HEPTAMETHYL-14-OXO-1,2,3,4A,5,6,7,8,9,10,11,12,12A,14A-TETRADECAHYDROPICENE-4-CARBOXYLIC ACID |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Serratane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]CC[C@][C@H][C@@]6C)C=O)O)))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a., P09917, P48147, P28845, P80365, O14684, P35968, Q13526, O15296, P05979, P35354, P0DTD1 |
| Iupac Name | (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT570, NPT1591, NPT956, NPT755 |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMMGKOVEOFBCAU-BCDBGHSCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.84375 |
| Logs | -5.109 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.542 |
| Synonyms | 3-o-acetyl -11-keto-beta-boswellic acid, 3-o-acetyl-11-keto-beta-boswellic acid, 3-o-acetyl-11-keto-beta-boswellic-acid, acetyl-11-keto-beta-boswellic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC(C)=CC(C)=O |
| Compound Name | 3-ACETYL-11-KETO-beta-BOSWELLIC ACID |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.369532200000001 |
| Inchi | InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Source_db:cmaup_ingredients