3-O-[beta-D-quinovopyranosyl]-quinovic acid - Compound Card

3-O-[beta-D-quinovopyranosyl]-quinovic acid

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3-O-[beta-D-quinovopyranosyl]-quinovic acid

Structure
Zoomed Structure
  • Family: Plantae - Zygophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Quinovic Acid Glycoside
Canonical Smiles C[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1
InChIKey PUOQHFWXBKTHST-DLCGLXBKSA-N
Formula C36H56O9
HBA 7
HBD 5
MW 632.84
Rotatable Bonds 4
TPSA 153.75
LogP 5.01
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 45
Formal Charge 0
Fraction CSP3 0.89
Exact Mass 632.39
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Zygophyllum coccineum Zygophyllaceae Plantae 90540

Showing of synonyms

  • Pöllmann K, Gagel S, et al. (1997). Triterpenoid Saponins from the roots of zygophyllum Species. Phytochemistry,1997,44(3),485-9. [View] [PubMed]
Pubchem: 11411086
Nmrshiftdb2: 70022217

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 632.84 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 632.84 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 632.84 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.83
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.18
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
14.33

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.06
Plasma Protein Binding
96.85
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
2.6
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-3.78
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.99
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.99
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
-28069.22
Rat (Acute)
2.41
Rat (Chronic Oral)
3.33
Fathead Minnow
50.22
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
685.41
Hydration Free Energy
-2.92
Log(D) at pH=7.4
1.24
Log(P)
4.62
Log S
-4.84
Log(Vapor Pressure)
-16.72
Melting Point
280.35
pKa Acid
3.92
pKa Basic
7.78

No predicted protein targets found for this compound.

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