Kaempferol-3-O-beta-D-glucopyranosyl-(1→6)-O-[beta-D-galactopyranosyl-(1→3)-2-O-trans-feruloyl-alpha-L-rhamnopyranosyl-(1→2)]-beta-D-glucopyranoside - Compound Card

Kaempferol-3-O-beta-D-glucopyranosyl-(1→6)-O-[beta-D-galactopyranosyl-(1→3)-2-O-trans-feruloyl-alpha-L-rhamnopyranosyl-(1→2)]-beta-D-glucopyranoside

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Kaempferol-3-O-beta-D-glucopyranosyl-(1→6)-O-[beta-D-galactopyranosyl-(1→3)-2-O-trans-feruloyl-alpha-L-rhamnopyranosyl-(1→2)]-beta-D-glucopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Chenopodiaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonol Glycoside
Canonical Smiles OCC1OC(OC2C(OC(=O)/C=C/c3ccc(c(c3)OC)O)C(OC3C(OC(C(C3O)O)COC3OC(CO)C(C(C3O)O)O)Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)OC(C2O)C)C(C(C1O)O)O
InChI InChI=1S/C49H58O28/c1-17-31(57)42(75-47-40(66)37(63)33(59)27(15-51)72-47)45(74-29(56)10-4-18-3-9-22(54)24(11-18)67-2)49(69-17)77-44-38(64)34(60)28(16-68-46-39(65)36(62)32(58)26(14-50)71-46)73-48(44)76-43-35(61)30-23(55)12-21(53)13-25(30)70-41(43)19-5-7-20(52)8-6-19/h3-13,17,26-28,31-34,36-40,42,44-55,57-60,62-66H,14-16H2,1-2H3/b10-4+
InChIKey MYRPZVAAFINTST-ONNFQVAWSA-N
Formula C49H58O28
HBA 28
HBD 15
MW 1094.98
Rotatable Bonds 16
TPSA 443.03
LogP -3.77
Number Rings 8
Number Aromatic Rings 4
Heavy Atom Count 77
Formal Charge 0
Fraction CSP3 0.51
Exact Mass 1094.31
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Bassia indica Chenopodiaceae Plantae 267517

Showing of synonyms

  • Othman A, Amen Y, et al. (2021). A novel acylated flavanol tetraglycoside and rare oleanane saponins with a unique acetal-linked dicarboxylic acid substituent from the xero-halophyte Bassia indica. Fitoterapia, 2021, 152, 104907. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OC3CCCCO3)CCOC2OC(C(O4)Oc(c5=O)coc(c56)cccc6)CCC4COC7CCCCO7

Level: 5

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OC3CCCCO3)CCOC2OC(C(O4)Oc(c5=O)c(-c6ccccc6)oc(c57)cccc7)CCC4COC8CCCCO8

Level: 6

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC(C(O3)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6)CCC3COC7CCCCO7

Level: 5

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OC3CCCCO3)CCOC2OC4C(OCCC4)Oc(c5=O)c(-c6ccccc6)oc(c57)cccc7

Level: 5

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(C(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5)OC(OCC6)CC6OC7CCCCO7

Level: 5

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC(C(O3)Oc(c4=O)coc(c45)cccc5)CCC3COC6CCCCO6

Level: 4

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OC3CCCCO3)CCOC2OC4C(OCCC4)Oc(c5=O)coc(c56)cccc6

Level: 4

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3C(OCCC3)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6

Level: 4

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(C(O2)Oc(c3=O)coc(c34)cccc4)OC(OCC5)CC5OC6CCCCO6

Level: 4

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OC3CCCCO3)CCOC2OC(CO4)CCC4COC5CCCCO5

Level: 4

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6

Level: 4

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC(OCC5)CC5OC6CCCCO6

Level: 4

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3C(OCCC3)Oc(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC(CO3)CCC3COC4CCCCO4

Level: 3

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC(OCC4)CC4OC5CCCCO5

Level: 3

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OC3CCCCO3)CCOC2OC4CCCOC4

Level: 3

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5

Level: 3

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(CO2)OC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4

Level: 2

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OC(COCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4

Level: 2

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3

Level: 1

Mol. Weight: 1094.98 g/mol

Structure

SMILES: C1OCCCC1OC(=O)C=Cc2ccccc2

Level: 1

Mol. Weight: 1094.98 g/mol

Structure

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

Level: 1

Mol. Weight: 1094.98 g/mol

Structure

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1094.98 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1094.98 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 1094.98 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1094.98 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1094.98 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.54
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
911207.56
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
119084910.72

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.62
Plasma Protein Binding
-19.81
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
5.43
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-2769638.16
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.39
Liver Injury II
Toxic
hERG Blockers
Safe
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
-216133390156.24
Rat (Acute)
2.53
Rat (Chronic Oral)
463.87
Fathead Minnow
272822175.89
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
24309010472.27
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-13507.09
Log(P)
-2.22
Log S
-5.74
Log(Vapor Pressure)
-800483049.67
Melting Point
192.07
pKa Acid
-5832704.42
pKa Basic
-46916.13
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7116

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