CID 13964062

Details

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Internal ID 61edbf06-a821-4f89-b194-52d50dc2dfe8
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O
InChI InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3
InChI Key OGYXOOJUJQIDOX-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O15
Molecular Weight 662.60 g/mol
Exact Mass 662.22107050 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.24
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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Epimedoside-A
5-Hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
BCP30978
FT-0775646

2D Structure

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2D Structure of CID 13964062

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8664 86.64%
Caco-2 - 0.9340 93.40%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7171 71.71%
OATP2B1 inhibitior - 0.7102 71.02%
OATP1B1 inhibitior + 0.8844 88.44%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8694 86.94%
P-glycoprotein inhibitior + 0.5959 59.59%
P-glycoprotein substrate - 0.5402 54.02%
CYP3A4 substrate + 0.6409 64.09%
CYP2C9 substrate - 0.6532 65.32%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.9436 94.36%
CYP2C9 inhibition - 0.7241 72.41%
CYP2C19 inhibition - 0.6819 68.19%
CYP2D6 inhibition - 0.8386 83.86%
CYP1A2 inhibition - 0.6373 63.73%
CYP2C8 inhibition + 0.7276 72.76%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7420 74.20%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.7969 79.69%
Skin corrosion - 0.9499 94.99%
Ames mutagenesis - 0.5028 50.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6611 66.11%
Micronuclear - 0.5367 53.67%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8659 86.59%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6706 67.06%
Acute Oral Toxicity (c) III 0.6098 60.98%
Estrogen receptor binding + 0.7931 79.31%
Androgen receptor binding + 0.6508 65.08%
Thyroid receptor binding - 0.4949 49.49%
Glucocorticoid receptor binding + 0.6190 61.90%
Aromatase binding + 0.5742 57.42%
PPAR gamma + 0.7035 70.35%
Honey bee toxicity - 0.6947 69.47%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9827 98.27%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.68% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.47% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.89% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 95.12% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.30% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.96% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.37% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 91.78% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.61% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.58% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.53% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.59% 95.78%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.01% 91.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.88% 95.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.44% 93.10%
CHEMBL3194 P02766 Transthyretin 83.38% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.62% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.53% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.01% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.96% 94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Epimedium diphyllum
Epimedium sagittatum
Epimedium sempervirens
Vancouveria hexandra

Cross-Links

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PubChem 13964062
LOTUS LTS0044450
wikiData Q105191944