11-KETO-beta-BOSWELLIC ACID
PubChem CID: 9847548
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| Compound Synonyms | 11-Keto-beta-boswellic acid, 17019-92-0, Keto-b-boswellic acid, UNII-0S3BIF6H0Q, 11-keto-beta-boswellicacid, 0S3BIF6H0Q, 11-Oxo-beta-boswellic acid, 11-?Keto-?beta-?boswellic acid, 11-Keto Boswellic Acid, BETA-BOSWELLIC ACID,11-KETO, CHEMBL437964, (3alpha,4beta)-3-Hydroxy-11-oxours-12-en-23-oic acid, (4R)-3alpha-hydroxy-11-oxo-urs-12-en-23-oic acid, 3alpha-Hydroxy-11-oxours-12-en-24-oic acid, 11-Keto beta-Boswellic Acid, 11-Oxo-.beta.-boswellic acid, 11-Keto-.beta.-boswellic acid, beta-boswellic acid?, MFCD06656312, 3.alpha.-Hydroxy-11-oxours-12-en-24-oic acid, 11-Oxo-b-boswellic acid, 11-Keto-b-boswellic acid, 11-keto-?-boswellic acid, 11-Keto-ss-boswellic Acid, SCHEMBL4388405, 11-Keto-I(2)-boswellic acid, HY-N2056R, DTXSID401313244, HY-N2056, BDBM50241261, MSK159375, AKOS037514519, LMPR0106180008, MS-28710, PD125596, 3a-Hydroxy-11-oxo-12-ursen-24-oic acid, 11-?Keto-?beta-?boswellic acid (Standard), CS-0018545, 11-KETO-.BETA.-BOSWELLIC ACID [DSC], 11-Keto-beta-boswellic acid, analytical standard, 11-Keto-beta-boswellic acid11-keto-beta-boswellicacid, Q27237166, 3-Hydroxy-11-oxo-(3alpha,4beta)-Urs-12-en-23-oic acid, Urs-12-en-24-oic acid, 3alpha-hydroxy-11-oxo- (8CI), (3.ALPHA.,4.BETA.)-3-HYDROXY-11-OXOURS-12-EN-23-OIC ACID, 11-KETO-beta-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA), 11-KETO-.BETA.-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA) [DSC], (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-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, (3R,4R,4AR,6AR,6BS,8AR,11R,12S,12AR,14AR,14BS)-3-HYDROXY-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 | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@][C@@H][C@H]6C))C=CC=O)[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@H][C@]6C)C=O)O)))O))))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Boswellia serrata (Indian olibanum). 11-Keto-beta-boswellic acid is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a., P09917, P48147, P18031, P17706, P28845, P80365, O14684, P35354, O15296, P05979 |
| Iupac Name | (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-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 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT570, NPT1591, NPT178, NPT1210, NPT956 |
| Xlogp | 7.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIMHGPSYDOGBPI-YZCVQEKWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.603 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.709 |
| Synonyms | 11-Keto-b-boswellic acid, 11-Oxo-b-boswellic acid, 3-Hydroxy-11-oxo-(3alpha,4beta)-urs-12-en-23-Oic acid, 3a-Hydroxy-11-oxo-12-ursen-24-oic acid, Urs-12-en-23-oic acid, 3-hydroxy-11-oxo-, (3alpha,4beta)-, Urs-12-en-24-oic acid, 3alpha-hydroxy-11-oxo- (8CI), 11-Keto-b-boswellate, 11-Keto-beta-boswellate, 11-Keto-β-boswellate, 11-Keto-β-boswellic acid, 11-Keto-boswellic acid, 11-oxo-b-Boswellic acid, 3a-Hydroxy-11-oxo-12-ursen-24-Oic acid, Urs-12-en-24-Oic acid, 3alpha-hydroxy-11-oxo- (8ci), 11-keto boswellic acids, 11-keto-beta-boswellic acid, 11-keto-beta-boswellic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=CC(C)=O, CO |
| Compound Name | 11-KETO-beta-BOSWELLIC ACID |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.2283028000000025 |
| Inchi | InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/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)O)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 |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 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 Boswellia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Source_db:cmaup_ingredients