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3-O-[beta-galactopyranosyl-(1⟶4)-beta-D-galactopyranosyl]-oleanolic acid
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C42H70O11/c1-37(2)15-16-39(5)17-18-41(7)22(23(39)19-37)9-10-27-40(6)13-12-28(38(3,4)26(40)11-14-42(27,41)8)52-35-33(49)31(47)34(25(21-44)51-35)53-36-32(48)30(46)29(45)24(20-43)50-36/h9,23-36,43-49H,10-21H2,1-8H3/t23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,39+,40-,41+,42+/m0/s1 |
| InChIKey | RUTQKZAKEBDVKM-HMPZCFAVSA-N |
| Formula | C42H70O11 |
| HBA | 11 |
| HBD | 7 |
| MW | 751.01 |
| Rotatable Bonds | 6 |
| TPSA | 178.53 |
| LogP | 3.82 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 750.49 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acacia polyacantha | Leguminosae/Fabaceae | Plantae | 875646 |
| 2 | Acacia polyacantha | Leguminosae/Fabaceae | Plantae | 875646 |
Showing of synonyms
3-O-[beta-galactopyranosyl-(1⟶4)-beta-D-galactopyranosyl]-oleanolic acid
- Mambe FT, Na-Iya J, et al. (2019). Antibacterial and Antibiotic Modifying Potential of Crude Extracts, Fractions, and Compounds from Acacia polyacantha Willd. against MDR Gram-Negative Bacteria.. Evidence-based complementary and alternative medicine : eCAM,2019, 2019, 7507549. [View] [PubMed]
- Ashu FA, Na-Iya J, et al. (2020). Antistaphylococcal Activity of Extracts, Fractions, and Compounds of Acacia polyacantha Wild (Fabaceae).. Evidence-based complementary and alternative medicine : eCAM,2020, 2020, 2654247. [View] [PubMed]
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 751.01 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 751.01 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 751.01 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 751.01 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 751.01 g/mol
Antistaphylococcal
Absorption
- Caco-2 (logPapp)
- -6.15
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -0.12
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 756.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.01
- Plasma Protein Binding
- 56.61
- 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
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.79
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -16.98
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.59
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.31
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1372652.85
- Rat (Acute)
- 3.33
- Rat (Chronic Oral)
- 3.96
- Fathead Minnow
- 1740.32
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 151754.01
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.9
- Log(P)
- 5.43
- Log S
- -3.64
- Log(Vapor Pressure)
- -4916.77
- Melting Point
- 228.47
- pKa Acid
- -4.44
- pKa Basic
- 7.95
No predicted protein targets found for this compound.