Quercetin-3-O-[rhamnosyl 1→6( 4''-lactoyl glucoside)]-4'-O-glucoside - Compound Card

Quercetin-3-O-[rhamnosyl 1→6( 4''-lactoyl glucoside)]-4'-O-glucoside

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Quercetin-3-O-[rhamnosyl 1→6( 4''-lactoyl glucoside)]-4'-O-glucoside

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonoid Glycoside
Canonical Smiles OC[C@@H]1OC(Oc2ccc(cc2OC2O[C@H](COC3O[C@H](C)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)OC(=O)C(O)C)c2cc(=O)c3c(o2)cc(cc3O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C36H44O22/c1-11(38)33(50)58-32-22(10-51-34-29(47)26(44)24(42)12(2)52-34)57-36(31(49)28(32)46)55-19-5-13(18-8-16(41)23-15(40)6-14(39)7-20(23)53-18)3-4-17(19)54-35-30(48)27(45)25(43)21(9-37)56-35/h3-8,11-12,21-22,24-32,34-40,42-49H,9-10H2,1-2H3/t11?,12-,21+,22-,24-,25+,26+,27-,28-,29+,30+,31-,32-,34?,35?,36?/m1/s1
InChIKey BECXOWMIJYTSRT-JROQGGLBSA-N
Formula C36H44O22
HBA 22
HBD 12
MW 828.73
Rotatable Bonds 11
TPSA 354.65
LogP -3.99
Number Rings 6
Number Aromatic Rings 3
Heavy Atom Count 58
Formal Charge 0
Fraction CSP3 0.56
Exact Mass 828.23
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Melia azedarach Meliaceae Plantae 155640

Showing of synonyms

  • DiMeo A, Logendran R, et al. (2024). Navigating the Labyrinth of Pregnancy-Related Coverage for Undocumented Immigrants: An Assessment of Current State and Federal Policies.. American journal of public health, 2024, e1-e10. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c(cc3)OC4CCCCO4)cc3-c(cc5=O)oc(c56)cccc6

Level: 4

Mol. Weight: 828.73 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(ccc3)cc3-c(cc4=O)oc(c45)cccc5

Level: 3

Mol. Weight: 828.73 g/mol

Structure

SMILES: c1cccc(c12)oc(cc2=O)-c3cc(OC4CCCCO4)c(cc3)OC5CCCCO5

Level: 3

Mol. Weight: 828.73 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)Oc3c(cccc3)OC4CCCCO4

Level: 3

Mol. Weight: 828.73 g/mol

Structure

SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 828.73 g/mol

Structure

SMILES: c1cccc(c12)oc(cc2=O)-c3cc(ccc3)OC4CCCCO4

Level: 2

Mol. Weight: 828.73 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)Oc3ccccc3

Level: 2

Mol. Weight: 828.73 g/mol

Structure

SMILES: O1CCCCC1Oc2c(cccc2)OC3CCCCO3

Level: 2

Mol. Weight: 828.73 g/mol

Structure

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 828.73 g/mol

Structure

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 828.73 g/mol

Structure

SMILES: c1ccccc1OC2CCCCO2

Level: 1

Mol. Weight: 828.73 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 828.73 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 828.73 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 828.73 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.56
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
64.24
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
9212.67

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.72
Plasma Protein Binding
50.09
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.98
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-214.62
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.73
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.84
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
-16718542.46
Rat (Acute)
2.67
Rat (Chronic Oral)
5.2
Fathead Minnow
21111.96
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
1873557.31
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-0.78
Log(P)
-2.23
Log S
-4.29
Log(Vapor Pressure)
-61622.79
Melting Point
234.26
pKa Acid
-399.91
pKa Basic
4.02
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9246
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.9094
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8954
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.8861
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8823
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8774
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8691
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8563
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8469
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8433
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8397
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8290
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8226
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8080
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.8054
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7972
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7808
Serine/threonine-protein kinase toxin HipA P23874 HIPA_ECOLI Escherichia coli 3 0.7726
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7697
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7687
Focal adhesion kinase 1 Q05397 FAK1_HUMAN Homo sapiens 3 0.7618
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.7603
Single-strand selective monofunctional uracil DNA glycosylase Q9YGN6 SMUG1_XENLA Xenopus laevis 4 0.7581
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7423
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7375
O-methyltransferase family 2 D5STZ7 D5STZ7_PLAL2 Planctopirus limnophila 4 0.7371
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 4 0.7354
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7313
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7312
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7303
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7267
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.7254
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7215
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7166
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7130
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7075
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 4 0.7044
Dihydrofolate reductase P0A017 DYR_STAAU Staphylococcus aureus 4 0.7039

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