Quercetin 3-O-beta-4C1-D-glucopyranoside - Compound Card

Quercetin 3-O-beta-4C1-D-glucopyranoside

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Quercetin 3-O-beta-4C1-D-glucopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Arecaceae
  • Kingdom: Plantae
  • Class: Flavonoid
Canonical Smiles OCC1O[C@@](O)(OCC2O[C@@](O)(OC(=O)[C@@H]3CC(C)(C)C[C@@H]4C3CC[C@@]3(C4=CCC4[C@@]3(C)CCC3[C@]4(C)CC[C@@H](C3(C)C)OC3(O[C@H](C)[C@H]([C@@H]([C@@H]3O)O)O)C3OC[C@@H]([C@H]([C@H]3O)O)O)C)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI InChI=1S/C59H96O27/c1-23-35(62)39(66)43(70)51(80-23)81-45-30(20-60)83-58(76,48(74)44(45)71)79-22-31-38(65)41(68)47(73)59(77,84-31)86-50(75)27-19-52(3,4)18-26-25(27)12-16-55(8)28(26)10-11-33-54(7)15-14-34(53(5,6)32(54)13-17-56(33,55)9)85-57(46(72)40(67)36(63)24(2)82-57)49-42(69)37(64)29(61)21-78-49/h10,23-27,29-49,51,60-74,76-77H,11-22H2,1-9H3/t23-,24-,25?,26-,27-,29+,30?,31?,32?,33?,34+,35-,36-,37-,38-,39+,40+,41?,42-,43+,44?,45-,46+,47+,48+,49?,51?,54+,55-,56-,57?,58+,59-/m1/s1
InChIKey LVRAGXPFOJNSJB-FCTUPYQFSA-N
Formula C59H96O27
HBA 27
HBD 17
MW 1237.39
Rotatable Bonds 11
TPSA 444.05
LogP -3.63
Number Rings 10
Number Aromatic Rings 0
Heavy Atom Count 86
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 1236.61
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Hyphaene thebaica Arecaceae Plantae 115479

Showing of synonyms

  • Eldahshan OA, Ayoub NA, et al. (2008). Potential superoxide anion radical scavenging activity of doum palm (Hyphaene thebaica L.) leaves extract. Records of Natural Products,2008,2(3),83-93. [View]
Pubchem: 162817430

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C4CCCC5C4CCC(C5=6)C7C(CC6)C8C(CC7)CC(CC8)OC9(CCCCO9)C1CCCCO1

Level: 5

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C4CCCC5C4CCC(C5=6)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CC(CC7)OC8(CCCCO8)C9CCCCO9

Level: 4

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1237.39 g/mol

Structure

SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC5C4CCCC5C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7(CCCCO7)C8CCCCO8

Level: 3

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1237.39 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6(CCCCO6)C7CCCCO7

Level: 2

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1237.39 g/mol

Structure

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

Level: 1

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1237.39 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1237.39 g/mol

Structure

SMILES: O1CCCCC1C2CCCCO2

Level: 1

Mol. Weight: 1237.39 g/mol

Structure

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

Level: 0

Mol. Weight: 1237.39 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1237.39 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.62
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
11587020348.39
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
1514286228879.6

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.65
Plasma Protein Binding
48.16
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
1.05
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-35218866812.87
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-14380.13
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.05
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
-2748356483097450.0
Rat (Acute)
4.37
Rat (Chronic Oral)
5894983.38
Fathead Minnow
3469213522106.42
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
309113923316810.3
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-171836479.88
Log(P)
-20003.7
Log S
-2.03
Log(Vapor Pressure)
-10178964810950.6
Melting Point
-3089494.6
pKa Acid
-74169812228.34
pKa Basic
-596693949.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.7726
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.7726

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