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[6-[3,5-Dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 a5cdbf36-aa5f-4246-9520-8043a34f3327
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)O
InChI InChI=1S/C41H52O21/c1-15(2)6-11-20-22(57-39-32(51)30(49)27(46)23(13-42)58-39)12-21(44)25-29(48)38(35(60-36(20)25)18-7-9-19(54-5)10-8-18)62-41-34(53)37(26(45)16(3)56-41)61-40-33(52)31(50)28(47)24(59-40)14-55-17(4)43/h6-10,12,16,23-24,26-28,30-34,37,39-42,44-47,49-53H,11,13-14H2,1-5H3
InChI Key SCGIMZSPRPPEMA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H52O21
Molecular Weight 880.80 g/mol
Exact Mass 880.30010866 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.54
H-Bond Acceptor 21
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[3,5-Dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7770 77.70%
Caco-2 - 0.8917 89.17%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6111 61.11%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8501 85.01%
OATP1B3 inhibitior + 0.9537 95.37%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9332 93.32%
P-glycoprotein inhibitior + 0.7157 71.57%
P-glycoprotein substrate + 0.5804 58.04%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 0.6377 63.77%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.9451 94.51%
CYP2C9 inhibition - 0.7163 71.63%
CYP2C19 inhibition - 0.7160 71.60%
CYP2D6 inhibition - 0.8765 87.65%
CYP1A2 inhibition - 0.8073 80.73%
CYP2C8 inhibition + 0.7363 73.63%
CYP inhibitory promiscuity - 0.7291 72.91%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7142 71.42%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.8163 81.63%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5174 51.74%
Human Ether-a-go-go-Related Gene inhibition + 0.7752 77.52%
Micronuclear - 0.5067 50.67%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8107 81.07%
Acute Oral Toxicity (c) III 0.6254 62.54%
Estrogen receptor binding + 0.8324 83.24%
Androgen receptor binding + 0.6563 65.63%
Thyroid receptor binding + 0.5352 53.52%
Glucocorticoid receptor binding + 0.7066 70.66%
Aromatase binding + 0.5368 53.68%
PPAR gamma + 0.7753 77.53%
Honey bee toxicity - 0.6975 69.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9710 97.10%

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 99.86% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.25% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.22% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.15% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.48% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.28% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.29% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.82% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 92.33% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.76% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.93% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.54% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.80% 86.92%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.08% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.75% 95.50%
CHEMBL4208 P20618 Proteasome component C5 83.38% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.35% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.27% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 82.67% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.59% 97.09%

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.
Vancouveria hexandra

Cross-Links

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PubChem 14583588
LOTUS LTS0253339
wikiData Q105250098