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Beta-boswellic acid
- Family: Plantae - Burseraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C |
|---|---|
| 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 |
| InChIKey | NBGQZFQREPIKMG-PONOSELZSA-N |
| Formula | C30H48O3 |
| HBA | 2 |
| HBD | 2 |
| MW | 456.71 |
| Rotatable Bonds | 1 |
| TPSA | 57.53 |
| LogP | 7.09 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 456.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Boswellia species | Burseraceae | Plantae | 173701 |
| 2 | Boswellia dalzielii | Burseraceae | Plantae | 2303552 |
Showing of synonyms
Beta-boswellic acid
631-69-6
Boswellic acid
B-Boswellic acid
UNII-B252M1YO2V
B252M1YO2V
.BETA.-BOSWELLIC ACID
DTXSID2057578
(4R)-3alpha-Hydroxyurs-12-en-24-oic acid
Urs-12-en-24-oic acid, 3.alpha.-hydroxy-
.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
.BETA.-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA) [DSC]
12-Ursene-3,24-diol
Boswellate
Beta-Boswellate
B-Boswellate
DTXCID2020428
URS-12-EN-24-OIC ACID, 3ALPHA-HYDROXY-
BETA-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA)
(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
CHEMBL267225
Ss-Boswellic Acid
No translation
MFCD04039448
(3alpha,4beta)-3-Hydroxyurs-12-en-23-oic acid
MLS000697685
|A-Boswellic acid (Standard)
SCHEMBL4385785
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.)-
HY-N2513
BDBM50241260
AKOS015897120
FB42754
LMPR0106180011
Beta-Boswellic acid, analytical standard
NCGC00247633-01
AC-30252
SMR000445587
CS-0022784
Q27274271
(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
- Tegasne C, Kapche GDWF, et al. (2021). Bioguided chemical study of Boswellia dalzielii Hutch. (Burseraceae) for antibacterial agents and a new glucopyranoxylmethoxybenzyle.. Natural product research,2021, 35(23), 5199-5208. [View] [PubMed]
- Melese A, Dagne E. (2007). Phytochemical investigation of the resins of Boswellia species collected from Kebtele area in Agew-Awi (Gojjam). M.Sc. Thesis, Addis Ababa University, Ethiopia, 2007. [View] [PubMed]
Pubchem:
168928
Cas:
631-69-6
Gnps:
CCMSLIB00000856150
Zinc:
ZINC000014089743
Chebi:
192014
Nmrshiftdb2:
60028601
Chembl:
CHEMBL267225
Comptox:
DTXSID2057578
Bindingdb:
50241260
CPRiL:
20159
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 456.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.47
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.57
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.87
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.08
- Plasma Protein Binding
- 96.89
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.36
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.32
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.85
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.11
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -93.63
- Rat (Acute)
- 2.22
- Rat (Chronic Oral)
- 1.99
- Fathead Minnow
- 3.69
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 427.28
- Hydration Free Energy
- -2.2
- Log(D) at pH=7.4
- 5.48
- Log(P)
- 6.82
- Log S
- -6.47
- Log(Vapor Pressure)
- -9.49
- Melting Point
- 236.89
- pKa Acid
- 4.62
- pKa Basic
- 7.93
No predicted protein targets found for this compound.