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3-O-[beta-D-2-O-sulphonylquinovopyranosyl]-quinovic acid-28-O-[beta-D-glucopyranosyl] ester
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Quinovic Acid Glycoside
| Canonical Smiles | OCC1OC(OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C(=O)O)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)OC2OC(C)C(C(C2OS(=O)(=O)O)O)O)C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C42H66O17S/c1-19-10-15-41(37(51)58-34-32(48)30(46)29(45)23(18-43)56-34)16-17-42(36(49)50)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)57-35-33(59-60(52,53)54)31(47)28(44)21(3)55-35/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,52,53,54)/t19-,20+,21?,23?,24+,25-,26+,27+,28?,29?,30?,31?,32?,33?,34?,35?,39+,40-,41+,42-/m1/s1 |
| InChIKey | DDVZERLQXNLWHT-NCNCBBAWSA-N |
| Formula | C42H66O17S |
| HBA | 15 |
| HBD | 8 |
| MW | 875.04 |
| Rotatable Bonds | 8 |
| TPSA | 276.27 |
| LogP | 2.09 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 60 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 874.4 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zygophyllum dumosum | Zygophyllaceae | Plantae | 66651 |
Showing of synonyms
3-O-[beta-D-2-O-sulphonylquinovopyranosyl]-quinovic acid-28-O-[beta-D-glucopyranosyl] ester
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 875.04 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 875.04 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 875.04 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 875.04 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 875.04 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.15
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 109.28
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 15209.29
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.91
- Plasma Protein Binding
- 89.92
- 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
- 3.02
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -357.41
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.29
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.4
- Micronucleos
- Toxic
- 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
- -27607533.31
- Rat (Acute)
- 2.37
- Rat (Chronic Oral)
- 3.62
- Fathead Minnow
- 34852.93
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 3100326.55
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.72
- Log(P)
- 0.62
- Log S
- -2.05
- Log(Vapor Pressure)
- -102020.41
- Melting Point
- 296.75
- pKa Acid
- -687.26
- pKa Basic
- 7.02
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8239 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8155 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7363 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 3 | 0.7101 |