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Maslinic acid
- Family: Plantae - Sterculiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34) |
| InChIKey | MDZKJHQSJHYOHJ-UHFFFAOYSA-N |
| Formula | C30H48O4 |
| HBA | 3 |
| HBD | 3 |
| MW | 472.71 |
| Rotatable Bonds | 1 |
| TPSA | 77.76 |
| LogP | 6.2 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 472.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cola lateritia | Sterculiaceae | Plantae | 577684 |
Showing of synonyms
Maslinic acid
4373-41-5
Crategolic acid
Maslic acid
2alpha-hydroxyoleanolic acid
UNII-E233J88OHQ
E233J88OHQ
CHEBI:66682
HSDB 8099
DTXSID30905074
DTXCID101334176
Crataegolic acid
Masilinic acid
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
MFCD00049293
CHEMBL201515
2alpha,3beta-dihydroxyurs-12-en-29-oic acid
Maslinicacid
Olean-12-en-28-oic acid, 2,3-dihydroxy-, (2.alpha.,3.beta.)-
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-Dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid
Maslinic-acid
Maslinic acid (Standard)
2alpha-Hydroxyoleanoic Acid
SCHEMBL570425
HY-N0629R
HMS3886H14
Maslinic acid, analytical standard
Maslinic acid, >=98% (HPLC)
EX-A6799
HY-N0629
MSK40239
BDBM50175892
S9040
2.ALPHA.-HYDROXYOLEANOLIC ACID
AKOS015951204
CCG-269468
2-Hydroxyoleanolic acid
CS-3801
FC42668
LMPR0106180014
EMD-1176098
NCGC00390255-05
NCGC00390255-06
AC-33937
AS-56463
C16939
2alpha,3beta-dihydroxy-12-oleanen-28-oic acid
2alpha,3beta-dihydroxy-olean-12-en-28-oic acid
2alpha,3beta-dihydroxyolean-12-en-28-oic acid
Q1907191
(2alpha,3beta)- 2,3-dihydroxy-Olean-12-en-28-oate
(2alpha,3beta)-2,3-dihydroxyolean-12-en-28-oic acid
(2.alpha.,3.beta.)-2,3-dihydroxy-Olean-12-en-28-oate
(2alpha,3beta)- 2,3-dihydroxy-Olean-12-en-28-oic acid
(2.alpha.,3.beta.)-2,3-dihydroxy-Olean-12-en-28-oic acid
Olean-12-en-28-oic acid, 2,3-dihydroxy-, (2alpha,3beta)-
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
- Kamdem M, Ojo O, et al. (2022). Pentacyclic Triterpenoids, Phytosteroids and Fatty Acid Isolated from the Stem-bark of Cola lateritia K. Schum. (Sterculiaceae) of Cameroon origin; Evaluation of Their Antibacterial Activity. Arabian Journal of Chemistry, 2022, 15(1), 103506. [View]
Pubchem:
73659
Cas:
4373-41-5
Gnps:
CCMSLIB00006410067
Zinc:
ZINC000004273446
Kegg Ligand:
C16939
Chebi:
66682
Nmrshiftdb2:
60026299
Metabolights:
MTBLC66682
Chembl:
CHEMBL201515
Bindingdb:
50175892
CPRiL:
57017
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 472.71 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -5.44
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.04
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.72
- Plasma Protein Binding
- 22.42
- 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
- 2.9
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.72
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.52
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.09
- 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
- Safe
- T. Pyriformis
- -109.57
- Rat (Acute)
- 2.44
- Rat (Chronic Oral)
- 2.51
- Fathead Minnow
- 4.14
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 440.03
- Hydration Free Energy
- -2.69
- Log(D) at pH=7.4
- 4.41
- Log(P)
- 6.55
- Log S
- -5.81
- Log(Vapor Pressure)
- -8.86
- Melting Point
- 286.4
- pKa Acid
- 5.29
- pKa Basic
- 8.45
No predicted protein targets found for this compound.