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[2-[[6-[7-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 00340297-38a5-420d-baae-9edb4dbe2fb6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H58O27/c1-18-32(57)44(76-48-39(64)36(61)33(58)28(16-51)73-48)46(75-30(56)13-6-21-4-9-23(53)10-5-21)50(68-18)67-17-29-34(59)37(62)40(65)49(74-29)77-45-35(60)31-26(55)14-25(15-27(31)72-43(45)22-7-11-24(54)12-8-22)71-47-41(66)38(63)42(19(2)69-47)70-20(3)52/h4-15,18-19,28-29,32-34,36-42,44,46-51,53-55,57-59,61-66H,16-17H2,1-3H3
InChI Key HIEBTZUBRZWMIR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H58O27
Molecular Weight 1091.00 g/mol
Exact Mass 1090.31654657 g/mol
Topological Polar Surface Area (TPSA) 416.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -2.53
H-Bond Acceptor 27
H-Bond Donor 13
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[6-[7-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 - 0.5195 51.95%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5818 58.18%
OATP2B1 inhibitior - 0.7224 72.24%
OATP1B1 inhibitior + 0.8609 86.09%
OATP1B3 inhibitior + 0.9628 96.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9166 91.66%
P-glycoprotein inhibitior + 0.7348 73.48%
P-glycoprotein substrate + 0.6941 69.41%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate - 0.8143 81.43%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.9400 94.00%
CYP2C9 inhibition - 0.9073 90.73%
CYP2C19 inhibition - 0.9301 93.01%
CYP2D6 inhibition - 0.9597 95.97%
CYP1A2 inhibition - 0.9211 92.11%
CYP2C8 inhibition + 0.8428 84.28%
CYP inhibitory promiscuity - 0.7616 76.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6696 66.96%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.8495 84.95%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7939 79.39%
Micronuclear + 0.6233 62.33%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8971 89.71%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9006 90.06%
Acute Oral Toxicity (c) III 0.5880 58.80%
Estrogen receptor binding + 0.7877 78.77%
Androgen receptor binding + 0.6495 64.95%
Thyroid receptor binding + 0.6342 63.42%
Glucocorticoid receptor binding + 0.7267 72.67%
Aromatase binding + 0.5471 54.71%
PPAR gamma + 0.8083 80.83%
Honey bee toxicity - 0.6526 65.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9476 94.76%

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 99.75% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.01% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 98.25% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.20% 86.33%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.98% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.54% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.60% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.46% 94.73%
CHEMBL242 Q92731 Estrogen receptor beta 91.69% 98.35%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.19% 95.64%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.06% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.05% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.61% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.56% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.36% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.19% 99.15%
CHEMBL3194 P02766 Transthyretin 88.28% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.47% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.23% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.62% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.31% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.45% 95.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.84% 81.11%

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.
Delphinium gracile

Cross-Links

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PubChem 163030294
LOTUS LTS0044480
wikiData Q105028794