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[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

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 cc168309-ca11-43b2-873f-92137473649d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
IUPAC Name [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) COC1C(OC(C(C1O)O)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)COC(=O)C=CC5=CC(=C(C=C5)O)O
SMILES (Isomeric) COC1C(OC(C(C1O)O)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)COC(=O)C=CC5=CC(=C(C=C5)O)O
InChI InChI=1S/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3
InChI Key ALAMENVNTDAUHR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H28O14
Molecular Weight 624.50 g/mol
Exact Mass 624.14790556 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4736 47.36%
Caco-2 - 0.8847 88.47%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6504 65.04%
OATP2B1 inhibitior - 0.5668 56.68%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.9664 96.64%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6743 67.43%
P-glycoprotein inhibitior + 0.6589 65.89%
P-glycoprotein substrate - 0.5909 59.09%
CYP3A4 substrate + 0.6743 67.43%
CYP2C9 substrate - 0.7966 79.66%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.7883 78.83%
CYP2C9 inhibition - 0.6173 61.73%
CYP2C19 inhibition - 0.8194 81.94%
CYP2D6 inhibition - 0.9204 92.04%
CYP1A2 inhibition - 0.8921 89.21%
CYP2C8 inhibition + 0.8257 82.57%
CYP inhibitory promiscuity - 0.5314 53.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6047 60.47%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.8148 81.48%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6515 65.15%
Micronuclear + 0.6759 67.59%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9721 97.21%
Acute Oral Toxicity (c) III 0.5385 53.85%
Estrogen receptor binding + 0.7810 78.10%
Androgen receptor binding + 0.8182 81.82%
Thyroid receptor binding + 0.5316 53.16%
Glucocorticoid receptor binding + 0.6950 69.50%
Aromatase binding + 0.5696 56.96%
PPAR gamma + 0.7230 72.30%
Honey bee toxicity - 0.7040 70.40%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9384 93.84%

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 99.81% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.16% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.18% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.53% 86.33%
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL3194 P02766 Transthyretin 92.52% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.76% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.69% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.55% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 89.89% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.08% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.18% 99.15%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.17% 83.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.52% 80.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.43% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.19% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.91% 91.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.55% 97.28%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.64% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.97% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.75% 95.50%

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.
Vitex agnus-castus

Cross-Links

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PubChem 85237238
LOTUS LTS0173170
wikiData Q104913976