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3-O-alpha-L-arabinopyranosyl-hederagenin
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Saponin
| Canonical Smiles | C1[C@@H]([C@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)C1[C@@](CC2)(CCC(C1)(C)C)C(=O)O)C)C)C)(O)C)O[C@H]1C([C@@H]([C@H](CO1)O)O)O |
|---|---|
| InChI | InChI=1S/C34H54O8/c1-29(2)13-15-34(28(38)39)16-14-31(4)19(20(34)17-29)7-8-22-30(3)11-10-24(33(6,40)23(30)9-12-32(22,31)5)42-27-26(37)25(36)21(35)18-41-27/h7,20-27,35-37,40H,8-18H2,1-6H3,(H,38,39)/t20?,21-,22?,23?,24-,25+,26?,27-,30+,31+,32+,33-,34-/m0/s1 |
| InChIKey | UAWKXIWUEGZBBH-GSWGNPGTSA-N |
| Formula | C34H54O8 |
| HBA | 7 |
| HBD | 5 |
| MW | 590.8 |
| Rotatable Bonds | 3 |
| TPSA | 136.68 |
| LogP | 4.42 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 590.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Polyscias fulva | Araliaceae | Plantae | 150522 |
Showing of synonyms
3-O-alpha-L-arabinopyranosyl-hederagenin
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 590.8 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 590.8 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 590.8 g/mol
Antidermatophytic
Absorption
- Caco-2 (logPapp)
- -5.57
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.05
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 2.28
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.15
- Plasma Protein Binding
- 94.26
- 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
- 2.0
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.8
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.12
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.46
- 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
- -6597.29
- Rat (Acute)
- 2.73
- Rat (Chronic Oral)
- 3.31
- Fathead Minnow
- 16.23
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 378.91
- Hydration Free Energy
- -2.86
- Log(D) at pH=7.4
- 3.31
- Log(P)
- 4.38
- Log S
- -4.77
- Log(Vapor Pressure)
- -10.42
- Melting Point
- 264.07
- pKa Acid
- 4.54
- pKa Basic
- 7.65