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[3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)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 621e89e3-0c69-410a-b341-a2b19cd1bdd4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O22/c1-15-27(47)32(52)36(56)41(59-15)64-40-31(51)25-20(60-38(40)17-5-9-19(45)10-6-17)12-21(26(30(25)50)39-35(55)33(53)28(48)22(13-43)61-39)62-42-37(57)34(54)29(49)23(63-42)14-58-24(46)11-4-16-2-7-18(44)8-3-16/h2-12,15,22-23,27-29,32-37,39,41-45,47-50,52-57H,13-14H2,1H3
InChI Key FPEIMVVFZYMRMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O22
Molecular Weight 902.80 g/mol
Exact Mass 902.24807309 g/mol
Topological Polar Surface Area (TPSA) 362.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -2.26
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)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 - 0.5206 52.06%
Caco-2 - 0.8838 88.38%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6000 60.00%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8141 81.41%
OATP1B3 inhibitior + 0.9821 98.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.4587 45.87%
P-glycoprotein inhibitior + 0.6862 68.62%
P-glycoprotein substrate + 0.6212 62.12%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate - 0.8183 81.83%
CYP2D6 substrate - 0.8750 87.50%
CYP3A4 inhibition - 0.9447 94.47%
CYP2C9 inhibition - 0.8753 87.53%
CYP2C19 inhibition - 0.8811 88.11%
CYP2D6 inhibition - 0.9526 95.26%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition + 0.8730 87.30%
CYP inhibitory promiscuity - 0.7318 73.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.8395 83.95%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7393 73.93%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9565 95.65%
Acute Oral Toxicity (c) III 0.5224 52.24%
Estrogen receptor binding + 0.7748 77.48%
Androgen receptor binding + 0.7041 70.41%
Thyroid receptor binding + 0.5469 54.69%
Glucocorticoid receptor binding + 0.6224 62.24%
Aromatase binding + 0.5466 54.66%
PPAR gamma + 0.7186 71.86%
Honey bee toxicity - 0.6974 69.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9345 93.45%

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 99.48% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.67% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.24% 86.33%
CHEMBL2581 P07339 Cathepsin D 98.19% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.07% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.19% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.72% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.41% 96.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.27% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 90.31% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.82% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.87% 97.09%
CHEMBL3194 P02766 Transthyretin 85.60% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.53% 85.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.24% 95.78%
CHEMBL1937 Q92769 Histone deacetylase 2 83.27% 94.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.77% 86.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.23% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.20% 97.36%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.23% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.93% 95.89%

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.
Drimia indica

Cross-Links

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PubChem 162903739
LOTUS LTS0239099
wikiData Q104999136