Select a section from the left sidebar
3-O-beta-D-2-acetyl-amino-2-deoxyglucopyranoxyloleanoic acid
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@@]3(C)CC(C)(C)CC2)C)C)C)C(C(C1O)O)NC(=O)C |
|---|---|
| InChI | InChI=1S/C39H65NO6/c1-23(42)40-29-31(44)30(43)24(21-41)45-32(29)46-28-14-15-36(7)25(34(28,4)5)13-16-37(8)26(36)11-12-27-38(37,9)20-19-35(6)18-17-33(2,3)22-39(27,35)10/h12,24-26,28-32,41,43-44H,11,13-22H2,1-10H3,(H,40,42)/t24?,25?,26?,28-,29?,30?,31?,32?,35+,36-,37+,38+,39-/m0/s1 |
| InChIKey | WYYAPNLEKRZCSO-UNHNOBGOSA-N |
| Formula | C39H65NO6 |
| HBA | 6 |
| HBD | 4 |
| MW | 643.95 |
| Rotatable Bonds | 4 |
| TPSA | 108.25 |
| LogP | 6.53 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 643.48 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Desmodium uncinatum | Leguminosae/Fabaceae | Plantae | 225101 |
Showing of synonyms
3-O-beta-D-2-acetyl-amino-2-deoxyglucopyranoxyloleanoic acid
- Tsafack BT, Ponou BK, et al. (2017). Integracide K: A New Tetracyclic Triterpenoid from Desmodium uncinatum (Jacq.) DC. (Fabaceae. Natural Product Sciences 2017, 23(2), 113-118. [View]
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 643.95 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 643.95 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 643.95 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.08
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.02
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 16.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.28
- Plasma Protein Binding
- 91.87
- 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
- Inhibitor
Excretion
- Clearance
- 1.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.69
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.37
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.49
- 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
- -33463.25
- Rat (Acute)
- 3.28
- Rat (Chronic Oral)
- 2.4
- Fathead Minnow
- 58.85
- 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
- 1431.19
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.51
- Log(P)
- 6.77
- Log S
- -5.74
- Log(Vapor Pressure)
- -32.64
- Melting Point
- 238.21
- pKa Acid
- 8.93
- pKa Basic
- 7.55
No predicted protein targets found for this compound.