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3-O-[beta-D-galactopyranosyl-(1→2)-beta-D-glucuronopyranosyl] hederagenin
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | OCC1O[C@@H](O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O)C)C)[C@H](C([C@@H]1O)O)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H68O14/c1-37(2)13-15-42(36(51)52)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-35-33(31(49)29(47)24(19-44)54-35)56-34-32(50)30(48)28(46)23(18-43)53-34/h7,22-35,43-50H,8-20H2,1-6H3,(H,51,52)/t22?,23?,24?,25?,26?,27-,28-,29+,30?,31?,32-,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1 |
| InChIKey | WCMJLEULXWUCRF-JDWQKWGDSA-N |
| Formula | C42H68O14 |
| HBA | 13 |
| HBD | 9 |
| MW | 796.99 |
| Rotatable Bonds | 8 |
| TPSA | 236.06 |
| LogP | 1.85 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 56 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 796.46 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Meryta lanceolata | Araliaceae | Plantae | 310849 |
Showing of synonyms
3-O-[beta-D-galactopyranosyl-(1→2)-beta-D-glucuronopyranosyl] hederagenin
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 796.99 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 796.99 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 796.99 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 796.99 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 796.99 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.2
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 19.17
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3325.43
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.96
- Plasma Protein Binding
- 82.07
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.6
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -81.14
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.13
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 8.75
- 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
- -6034517.06
- Rat (Acute)
- 3.28
- Rat (Chronic Oral)
- 4.01
- Fathead Minnow
- 7623.58
- 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
- 675319.38
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.23
- Log(P)
- 2.98
- Log S
- -2.8
- Log(Vapor Pressure)
- -22114.89
- Melting Point
- 236.15
- pKa Acid
- -117.21
- pKa Basic
- 8.23