Kaempferol-3-O- glucuronide-7-O- glucoside - Compound Card

Kaempferol-3-O- glucuronide-7-O- glucoside

Select a section from the left sidebar

Kaempferol-3-O- glucuronide-7-O- glucoside

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonol
Canonical Smiles OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)OC2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C27H28O17/c28-7-13-15(31)17(33)20(36)26(42-13)40-10-5-11(30)14-12(6-10)41-22(8-1-3-9(29)4-2-8)23(16(14)32)43-27-21(37)18(34)19(35)24(44-27)25(38)39/h1-6,13,15,17-21,24,26-31,33-37H,7H2,(H,38,39)/t13-,15-,17+,18+,19+,20-,21-,24+,26?,27?/m1/s1
InChIKey GFZWQMNBKUJLDI-LRRISUNUSA-N
Formula C27H28O17
HBA 16
HBD 10
MW 624.5
Rotatable Bonds 7
TPSA 286.5
LogP -2.68
Number Rings 5
Number Aromatic Rings 3
Heavy Atom Count 44
Formal Charge 0
Fraction CSP3 0.41
Exact Mass 624.13
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Euphorbia retusa Euphorbiaceae Plantae 1091645

Showing of synonyms

  • Elgamal A, El Raey M, et al. (2021). Phytochemical profiling and anti-aging activities of Euphorbia retusa extract: In silico and in vitro studies. Arabian Journal of Chemistry, 2021, 14(6), 103159. [View]

No compound-protein relationship available.

Structure

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

Level: 3

Mol. Weight: 624.5 g/mol

Structure

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

Level: 2

Mol. Weight: 624.5 g/mol

Structure

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

Level: 2

Mol. Weight: 624.5 g/mol

Structure

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

Level: 2

Mol. Weight: 624.5 g/mol

Structure

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

Level: 1

Mol. Weight: 624.5 g/mol

Structure

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

Level: 1

Mol. Weight: 624.5 g/mol

Structure

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

Level: 1

Mol. Weight: 624.5 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 624.5 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 624.5 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 624.5 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.65
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.45
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
14.48

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.86
Plasma Protein Binding
64.61
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
4.33
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-4.42
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.96
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.33
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
-22597.29
Rat (Acute)
2.18
Rat (Chronic Oral)
4.91
Fathead Minnow
45.76
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
394.26
Hydration Free Energy
-2.93
Log(D) at pH=7.4
-2.59
Log(P)
-1.2
Log S
-3.79
Log(Vapor Pressure)
-18.8
Melting Point
242.12
pKa Acid
1.48
pKa Basic
7.46
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.9463
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.9007
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.8725
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8413
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7922
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 4 0.7920
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7804
UTP-monosaccharide-1-phosphate uridylyltransferase D3G6S4 D3G6S4_LEIMA Leishmania major 3 0.7709
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7690
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7549
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7477
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7403
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7357
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7341
Lipoprotein E P26093 HEL_HAEIN Haemophilus influenzae 4 0.7328
Metallo-beta-lactamase type 2 C7C422 BLAN1_KLEPN Klebsiella pneumoniae 3 0.7326
3-hydroxy-3-methylglutaryl-coenzyme A reductase P04035 HMDH_HUMAN Homo sapiens 3 0.7313
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 3 0.7273
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.7153
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7146
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7030
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7030
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7020

Download SDF