Beta-Boswellic Acid
PubChem CID: 168928
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| Compound Synonyms | beta-Boswellic acid, 631-69-6, Boswellic acid, b-Boswellic acid, (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid, UNII-B252M1YO2V, B252M1YO2V, .BETA.-BOSWELLIC ACID, CHEMBL267225, DTXSID2057578, (4R)-3alpha-Hydroxyurs-12-en-24-oic acid, Urs-12-en-24-oic acid, 3.alpha.-hydroxy-, ss-Boswellic Acid, .BETA.-BOSWELLIC ACID [MI], 3alpha-Hydroxyurs-12-en-24-oic acid, (3alpha,4beta)-3-hydroxy-Urs-12-en-23-oate, 3.ALPHA.-HYDROXYURS-12-EN-24-OIC ACID, (3alpha,4beta)-3-hydroxy-Urs-12-en-23-oic acid, no translation, .BETA.-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA) [DSC], 12-Ursene-3,24-diol, Boswellate, beta-Boswellate, b-Boswellate, MFCD04039448, (3alpha,4beta)-3-Hydroxyurs-12-en-23-oic acid, MLS000697685, , A-Boswellic acid (Standard), SCHEMBL4385785, DTXCID2020428, Urs-12-en-23-oic acid, 3-hydroxy-, (3alpha,4beta)-, HY-N2513R, CHEBI:192014, NBGQZFQREPIKMG-PONOSELZSA-N, Urs-12-en-23-oic acid, 3-hydroxy-, (3.alpha.,4.beta.)-, (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid, HY-N2513, BDBM50241260, AKOS015897120, FB42754, LMPR0106180011, beta-Boswellic acid, analytical standard, NCGC00247633-01, AC-30252, SMR000445587, CS-0022784, URS-12-EN-24-OIC ACID, 3ALPHA-HYDROXY-, Q27274271, BETA-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Serratane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[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 | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a., P48147, P18031, P17706, P10520, Q92830, Q9UIF8, O14684, P27695, P35354, P09917, O15296, P05979 |
| Iupac Name | (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT1591, NPT956 |
| Xlogp | 8.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBGQZFQREPIKMG-PONOSELZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -4.868 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 5.097 |
| Synonyms | Boswellate, Beta-Boswellic acid, b-Boswellate, b-Boswellic acid, beta-Boswellate, Β-boswellate, Β-boswellic acid, (3alpha,4beta)-3-Hydroxy-urs-12-en-23-Oate, (3alpha,4beta)-3-Hydroxy-urs-12-en-23-Oic acid, Boswellic acid, 3-beta-hydroxytirucall-8,24-dien-21-oic-acid, beta-boswellic acid, boswellic acid, β-boswellic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | Beta-Boswellic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | False |
| 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 | -7.809408200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,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)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 Sacra (Plant) Rel Props:Reference:ISBN:9770976605004 - 4. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17291738