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[4,5-Diacetyloxy-6-[[4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate

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 727d61a9-b094-47ec-877c-10c6c732c9fc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [4,5-diacetyloxy-6-[[4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C35H38O20/c1-12-28(49-13(2)36)32(51-15(4)38)33(52-16(5)39)35(48-12)47-11-23-25(44)30(50-14(3)37)27(46)34(54-23)55-31-26(45)24-21(43)9-18(40)10-22(24)53-29(31)17-6-7-19(41)20(42)8-17/h6-10,12,23,25,27-28,30,32-35,40-44,46H,11H2,1-5H3
InChI Key YYJHXDJUYFZIJA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H38O20
Molecular Weight 778.70 g/mol
Exact Mass 778.19564360 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.60
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Diacetyloxy-6-[[4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6411 64.11%
Caco-2 - 0.8765 87.65%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7186 71.86%
OATP2B1 inhibitior - 0.5659 56.59%
OATP1B1 inhibitior + 0.8766 87.66%
OATP1B3 inhibitior - 0.2279 22.79%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7170 71.70%
P-glycoprotein inhibitior + 0.7232 72.32%
P-glycoprotein substrate + 0.5311 53.11%
CYP3A4 substrate + 0.6856 68.56%
CYP2C9 substrate + 0.5491 54.91%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition - 0.9438 94.38%
CYP2C9 inhibition - 0.9373 93.73%
CYP2C19 inhibition - 0.9492 94.92%
CYP2D6 inhibition - 0.9786 97.86%
CYP1A2 inhibition - 0.9145 91.45%
CYP2C8 inhibition + 0.8504 85.04%
CYP inhibitory promiscuity - 0.8529 85.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7126 71.26%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.8561 85.61%
Skin corrosion - 0.9607 96.07%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4465 44.65%
Micronuclear + 0.7192 71.92%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.9257 92.57%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8319 83.19%
Acute Oral Toxicity (c) III 0.6535 65.35%
Estrogen receptor binding + 0.8218 82.18%
Androgen receptor binding + 0.7191 71.91%
Thyroid receptor binding + 0.5253 52.53%
Glucocorticoid receptor binding + 0.7428 74.28%
Aromatase binding + 0.6528 65.28%
PPAR gamma + 0.7179 71.79%
Honey bee toxicity - 0.7486 74.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.9403 94.03%

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 99.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.32% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.26% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 97.35% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.17% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.06% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.69% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.18% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.62% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.58% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.05% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.22% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.32% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.13% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.59% 94.80%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.25% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.25% 95.78%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.64% 81.11%
CHEMBL3194 P02766 Transthyretin 81.37% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.90% 93.65%
CHEMBL4208 P20618 Proteasome component C5 80.12% 90.00%

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.
Schenkia spicata

Cross-Links

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PubChem 162986209
LOTUS LTS0263884
wikiData Q105368669