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Actyl-beta-boswellic acid
- Family: Plantae - Burseraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C |
|---|---|
| InChI | InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1 |
| InChIKey | YJBVHJIKNLBFDX-MQURJEHKSA-N |
| Formula | C32H50O4 |
| HBA | 3 |
| HBD | 1 |
| MW | 498.75 |
| Rotatable Bonds | 2 |
| TPSA | 63.6 |
| LogP | 7.66 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 498.37 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Boswellia species | Burseraceae | Plantae | 173701 |
Showing of synonyms
Actyl-beta-boswellic acid
3-Acetyl-beta-boswellic acid
5968-70-7
3-O-Acetyl-beta-boswellic acid
3-ACETYL-BETA-BOSWELLICACID
CHEMBL236906
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-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
Acetyl-beta-boswellic acid
5M3483EOU5
3-acetyl-?-boswellic acid
3-acetyl-|A-boswellic acid
A-beta-BA
MFCD03788773
UNII-5M3483EOU5
Acetyl beta-boswellic acid
3-Acetyl-ss-boswellic acid
?-ABA
SCHEMBL4931570
Urs-12-en-24-oic acid, 3.alpha.-hydroxy-, acetate
Beta-Boswellic acid, 3-acetyl-
DTXSID7057579
HY-N2075R
YJBVHJIKNLBFDX-MQURJEHKSA-N
GLXC-18133
3-O-Acetyl- beta -boswellic acid
HY-N2075
Urs-12-en-23-oic acid, 3-(acetyloxy)-, (3.alpha.,4.beta.)-
ACETYL-.BETA.-BOSWELLIC ACID
BDBM50019163
AKOS037514497
FA65590
3-ACETYL-.BETA.-BOSWELLIC ACID
3-Acetyl-beta-boswellic acid (Standard)
AS-79651
DA-69988
CS-0018580
3alpha-Hydroxyurs-12-en-24-oic acid acetate
(3alpha)-3-(acetyloxy)urs-12-en-24-oic acid
3-O-Acetyl-beta-boswellic acid, analytical standard
(3alpha,4beta)-3-(Acetyloxy)urs-12-en-23-oic acid
Q27262544
3-ACETYL-.BETA.-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA) [DSC]
Pubchem:
11386458
Cas:
5968-70-7
Gnps:
CCMSLIB00006439780
Zinc:
ZINC000014089751
Nmrshiftdb2:
70018397
Chembl:
CHEMBL236906
Comptox:
DTXSID7057579
Bindingdb:
50019163
CPRiL:
105174
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 498.75 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.23
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.86
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.19
- Plasma Protein Binding
- 96.68
- 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
- 1.7
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.07
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.35
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.02
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -343.53
- Rat (Acute)
- 2.07
- Rat (Chronic Oral)
- 1.56
- Fathead Minnow
- 3.91
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 494.05
- Hydration Free Energy
- -2.96
- Log(D) at pH=7.4
- 4.79
- Log(P)
- 7.55
- Log S
- -6.71
- Log(Vapor Pressure)
- -9.95
- Melting Point
- 246.55
- pKa Acid
- 6.83
- pKa Basic
- 6.67
No predicted protein targets found for this compound.