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[6-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 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 e0465f9e-6a0d-4fc0-b92f-94e43719a583
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O22/c1-15-28(48)31(51)34(54)40(58-15)57-14-25-38(63-26(47)10-5-17-3-7-19(43)8-4-17)33(53)36(56)42(62-25)64-39-30(50)27-23(46)12-20(60-41-35(55)32(52)29(49)16(2)59-41)13-24(27)61-37(39)18-6-9-21(44)22(45)11-18/h3-13,15-16,25,28-29,31-36,38,40-46,48-49,51-56H,14H2,1-2H3
InChI Key JQZWRFVZKRBLGP-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) 351.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.22
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 11

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-hydroxy-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 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 - 0.4737 47.37%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7116 71.16%
OATP2B1 inhibitior - 0.5715 57.15%
OATP1B1 inhibitior + 0.8958 89.58%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8341 83.41%
P-glycoprotein inhibitior + 0.6971 69.71%
P-glycoprotein substrate + 0.6446 64.46%
CYP3A4 substrate + 0.6932 69.32%
CYP2C9 substrate - 0.8193 81.93%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.7879 78.79%
CYP2C9 inhibition - 0.7042 70.42%
CYP2C19 inhibition - 0.8628 86.28%
CYP2D6 inhibition - 0.9214 92.14%
CYP1A2 inhibition - 0.9167 91.67%
CYP2C8 inhibition + 0.8800 88.00%
CYP inhibitory promiscuity - 0.5506 55.06%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6729 67.29%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.8306 83.06%
Skin corrosion - 0.9495 94.95%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7321 73.21%
Micronuclear + 0.7392 73.92%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8851 88.51%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9582 95.82%
Acute Oral Toxicity (c) III 0.5777 57.77%
Estrogen receptor binding + 0.7849 78.49%
Androgen receptor binding + 0.6641 66.41%
Thyroid receptor binding + 0.5689 56.89%
Glucocorticoid receptor binding + 0.6508 65.08%
Aromatase binding + 0.5245 52.45%
PPAR gamma + 0.7228 72.28%
Honey bee toxicity - 0.6917 69.17%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9729 97.29%

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 99.76% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.65% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.88% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.12% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.32% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.76% 94.73%
CHEMBL3194 P02766 Transthyretin 93.29% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.12% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.07% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.69% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.61% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.12% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.36% 94.80%
CHEMBL4208 P20618 Proteasome component C5 88.05% 90.00%
CHEMBL242 Q92731 Estrogen receptor beta 87.54% 98.35%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.26% 96.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.10% 80.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.64% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.65% 95.64%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.43% 95.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.41% 97.36%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.26% 91.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.13% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.94% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.50% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.86% 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.
Coutoubea spicata

Cross-Links

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PubChem 73822554
LOTUS LTS0265899
wikiData Q105133780