Kaempferol 3-O-(2''-alpha-L-arabinopyranosyl)-alpha-L-rhamnopyranoside-7-O-alpha-L-rhamnopyranoside - Compound Card

Kaempferol 3-O-(2''-alpha-L-arabinopyranosyl)-alpha-L-rhamnopyranoside-7-O-alpha-L-rhamnopyranoside

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Kaempferol 3-O-(2''-alpha-L-arabinopyranosyl)-alpha-L-rhamnopyranoside-7-O-alpha-L-rhamnopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Alysseae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonol Glycoside
Canonical Smiles Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O)O)O
InChI InChI=1S/C32H38O18/c1-10-19(36)23(40)26(43)31(45-10)47-14-7-15(34)18-17(8-14)48-27(12-3-5-13(33)6-4-12)28(22(18)39)49-32-29(24(41)20(37)11(2)46-32)50-30-25(42)21(38)16(35)9-44-30/h3-8,10-11,16,19-21,23-26,29-38,40-43H,9H2,1-2H3/t10-,11-,16+,19-,20-,21+,23+,24+,25-,26+,29+,30+,31-,32-/m0/s1
InChIKey MRMCTOUWTYMNOX-BTZQSHNXSA-N
Formula C32H38O18
HBA 18
HBD 10
MW 710.64
Rotatable Bonds 7
TPSA 287.89
LogP -2.25
Number Rings 6
Number Aromatic Rings 3
Heavy Atom Count 50
Formal Charge 0
Fraction CSP3 0.53
Exact Mass 710.21
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Farsetia aegyptia Alysseae Plantae 359842

Showing of synonyms

  • Marzouk M.M, Al-Nowaihi A.S.M, et al. (2010). Chemosystematic studies on certain species of the family Brassicaceae(Cruciferae) in Egypt. Biochemical Systematics and Ecology, 2010, 38(4), 680–685.. [View]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC(OCCC5)C5OC6CCCCO6

Level: 4

Mol. Weight: 710.64 g/mol

Structure

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC(OCCC4)C4OC5CCCCO5

Level: 3

Mol. Weight: 710.64 g/mol

Structure

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

Level: 3

Mol. Weight: 710.64 g/mol

Structure

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5

Level: 3

Mol. Weight: 710.64 g/mol

Structure

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

Level: 2

Mol. Weight: 710.64 g/mol

Structure

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4

Level: 2

Mol. Weight: 710.64 g/mol

Structure

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 710.64 g/mol

Structure

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

Level: 2

Mol. Weight: 710.64 g/mol

Structure

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

Level: 1

Mol. Weight: 710.64 g/mol

Structure

SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 710.64 g/mol

Structure

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

Level: 1

Mol. Weight: 710.64 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 710.64 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 710.64 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 710.64 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 710.64 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.57
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-3.800
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
256.23

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.820
Plasma Protein Binding
69.43
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
7.340
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-3.420
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.960
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.010
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
-462704.970
Rat (Acute)
2.400
Rat (Chronic Oral)
4.670
Fathead Minnow
597.440
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
44474.660
Hydration Free Energy
-2.920
Log(D) at pH=7.4
-0.460
Log(P)
-0.51
Log S
-4.66
Log(Vapor Pressure)
-1486.35
Melting Point
232.18
pKa Acid
1.16
pKa Basic
3.84
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 0.9005
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8818
Histone deacetylase 4 P56524 HDAC4_HUMAN Homo sapiens 3 0.8524
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 3 0.8205
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 3 0.8062
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 4 0.7987
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7809
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7699
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7367
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 3 0.7252
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7216
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7173
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7145
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7135

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