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Quinovic acid 3-O-[beta-D-quinovopyranoside]-27-O-[beta-D-glucopyranosyl] ester
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpene Glycoside
| Canonical Smiles | OC[C@H]1OC(OC(=O)[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C41H64O15/c1-18-9-14-40(35(50)51)15-16-41(36(52)56-33-30(47)27(44)26(43)21(17-42)53-33)20(25(40)19(18)2)7-8-23-38(5)12-11-24(37(3,4)22(38)10-13-39(23,41)6)54-34-31(48)28(45)29(46)32(49)55-34/h7,18-19,21-34,42-49H,8-17H2,1-6H3,(H,50,51)/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32?,33?,34+,38+,39-,40+,41-/m1/s1 |
| InChIKey | OXDKTFXNNWVHFT-QXNRPDEHSA-N |
| Formula | C41H64O15 |
| HBA | 14 |
| HBD | 9 |
| MW | 796.95 |
| Rotatable Bonds | 6 |
| TPSA | 253.13 |
| LogP | 1.19 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 56 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 796.42 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Mitragyna stipulosa | Rubiaceae | Plantae | 170033 |
Showing of synonyms
Quinovic acid 3-O-[beta-D-quinovopyranoside]-27-O-[beta-D-glucopyranosyl] ester
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(C4C(CC3)CCCC4)=CCC5C2CCC6C5CCC(C6)OC7CCCCO7
Level: 2
Mol. Weight: 796.95 g/mol
SMILES: O1CCCCC1OC(=O)C23C(C4C(CC3)CCCC4)=CCC5C2CCC6C5CCCC6
Level: 1
Mol. Weight: 796.95 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 796.95 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 796.95 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 796.95 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.08
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 18.85
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3251.8
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.96
- Plasma Protein Binding
- 97.26
- 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
- 2.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -80.37
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.0
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 8.27
- 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
- -5900764.69
- Rat (Acute)
- 3.12
- Rat (Chronic Oral)
- 4.28
- Fathead Minnow
- 7454.16
- 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
- 659849.35
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.85
- Log(P)
- 1.67
- Log S
- -3.79
- Log(Vapor Pressure)
- -21602.35
- Melting Point
- 284.3
- pKa Acid
- -113.8
- pKa Basic
- 6.52