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Dialiumoside
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C(=O)O)C)C |
|---|---|
| InChI | InChI=1S/C36H58O7/c1-20-26(37)27(38)28(39)29(42-20)43-25-12-13-33(6)23(32(25,4)5)11-14-35(8)24(33)10-9-21-22-19-31(2,3)15-17-36(22,30(40)41)18-16-34(21,35)7/h19-21,23-29,37-39H,9-18H2,1-8H3,(H,40,41)/t20-,21+,23-,24+,25-,26-,27+,28+,29-,33-,34+,35+,36-/m0/s1 |
| InChIKey | WFKMSAKSHDOQBV-DCLLRDQESA-N |
| Formula | C36H58O7 |
| HBA | 6 |
| HBD | 4 |
| MW | 602.85 |
| Rotatable Bonds | 3 |
| TPSA | 116.45 |
| LogP | 6.09 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 602.42 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dialium excelsum | Leguminosae/Fabaceae | Plantae | 1608024 |
Showing of synonyms
Dialiumoside
- Awantu A, Lenta B, et al. (2011). Dialiumoside, an Olean-18-ene Triterpenoid from Dialium excelsum. Zeitschrift für Naturforschung B. 2011, 66(6), 624-628. [View]
Pubchem:
53483646
Zinc:
ZINC000255275564
No compound-protein relationship available.
SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 602.85 g/mol
SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 602.85 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 602.85 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.4
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.96
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.55
- Plasma Protein Binding
- 108.12
- 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
- 1.91
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.22
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.19
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.8
- 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
- -9726.52
- Rat (Acute)
- 2.44
- Rat (Chronic Oral)
- 2.77
- Fathead Minnow
- 23.67
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 366.14
- Hydration Free Energy
- -2.86
- Log(D) at pH=7.4
- 4.34
- Log(P)
- 5.84
- Log S
- -5.55
- Log(Vapor Pressure)
- -14.87
- Melting Point
- 262.59
- pKa Acid
- 5.06
- pKa Basic
- 8.0
No predicted protein targets found for this compound.