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3-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-8-(3-methylbut-2-enyl)-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 157a543a-913e-4fbb-8a4a-48a52f215b53
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-8-(3-methylbut-2-enyl)-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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=CC=C5)O)O)OC6C(C(C(C(O6)CO)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=CC=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C38H48O19/c1-14(2)9-10-17-19(52-37-29(48)26(45)23(42)20(12-39)53-37)11-18(41)22-25(44)35(33(55-34(17)22)16-7-5-4-6-8-16)57-36-31(50)28(47)32(15(3)51-36)56-38-30(49)27(46)24(43)21(13-40)54-38/h4-9,11,15,20-21,23-24,26-32,36-43,45-50H,10,12-13H2,1-3H3
InChI Key KNXXJKYMMAWKEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O19
Molecular Weight 808.80 g/mol
Exact Mass 808.27897930 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -2.12
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-8-(3-methylbut-2-enyl)-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8270 82.70%
Caco-2 - 0.9086 90.86%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7165 71.65%
OATP2B1 inhibitior - 0.5787 57.87%
OATP1B1 inhibitior + 0.8912 89.12%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8998 89.98%
P-glycoprotein inhibitior + 0.6476 64.76%
P-glycoprotein substrate - 0.5452 54.52%
CYP3A4 substrate + 0.6454 64.54%
CYP2C9 substrate - 0.6532 65.32%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.9654 96.54%
CYP2C9 inhibition - 0.7450 74.50%
CYP2C19 inhibition - 0.6833 68.33%
CYP2D6 inhibition - 0.8628 86.28%
CYP1A2 inhibition - 0.7150 71.50%
CYP2C8 inhibition + 0.6599 65.99%
CYP inhibitory promiscuity - 0.5448 54.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7286 72.86%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.8095 80.95%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.5528 55.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7752 77.52%
Micronuclear - 0.5567 55.67%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8576 85.76%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6389 63.89%
Acute Oral Toxicity (c) III 0.6196 61.96%
Estrogen receptor binding + 0.8183 81.83%
Androgen receptor binding + 0.6614 66.14%
Thyroid receptor binding + 0.5331 53.31%
Glucocorticoid receptor binding + 0.5848 58.48%
Aromatase binding + 0.5528 55.28%
PPAR gamma + 0.7281 72.81%
Honey bee toxicity - 0.6704 67.04%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9788 97.88%

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 99.83% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.02% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.03% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.97% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.90% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 93.77% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 92.46% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.22% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.69% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.54% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.29% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.76% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.37% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.91% 99.15%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.01% 95.83%

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 wushanense

Cross-Links

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PubChem 162986983
LOTUS LTS0062319
wikiData Q105143660