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[(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-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 7c4b4c49-3881-462e-8d77-157c301d1bfc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
IUPAC Name [(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)OC(=O)C)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)OC(=O)C)O)O
InChI InChI=1S/C31H36O15/c1-12-23(35)26(38)30(43-13(2)33)31(42-12)46-29-27(39)24(36)20(11-32)45-28(29)22-18(41-4)10-19-21(25(22)37)16(34)9-17(44-19)14-5-7-15(40-3)8-6-14/h5-10,12,20,23-24,26-32,35-39H,11H2,1-4H3/t12-,20+,23-,24+,26+,27-,28-,29+,30+,31-/m0/s1
InChI Key ZSQIFROPCHIGKD-RUDUSQAYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36O15
Molecular Weight 648.60 g/mol
Exact Mass 648.20542044 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.12
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-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 - 0.6013 60.13%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5571 55.71%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.7141 71.41%
OATP1B3 inhibitior + 0.9565 95.65%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8746 87.46%
P-glycoprotein inhibitior + 0.5900 59.00%
P-glycoprotein substrate + 0.5885 58.85%
CYP3A4 substrate + 0.6814 68.14%
CYP2C9 substrate - 0.8215 82.15%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition - 0.9309 93.09%
CYP2C9 inhibition - 0.9304 93.04%
CYP2C19 inhibition - 0.9560 95.60%
CYP2D6 inhibition - 0.9621 96.21%
CYP1A2 inhibition - 0.9329 93.29%
CYP2C8 inhibition + 0.6753 67.53%
CYP inhibitory promiscuity - 0.8597 85.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7080 70.80%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.8532 85.32%
Skin corrosion - 0.9598 95.98%
Ames mutagenesis + 0.5172 51.72%
Human Ether-a-go-go-Related Gene inhibition + 0.7091 70.91%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9393 93.93%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9564 95.64%
Acute Oral Toxicity (c) III 0.6268 62.68%
Estrogen receptor binding + 0.8004 80.04%
Androgen receptor binding + 0.7339 73.39%
Thyroid receptor binding - 0.4904 49.04%
Glucocorticoid receptor binding + 0.6830 68.30%
Aromatase binding + 0.5663 56.63%
PPAR gamma + 0.7300 73.00%
Honey bee toxicity - 0.7117 71.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8215 82.15%

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 99.73% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.27% 94.00%
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.48% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.24% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.80% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.47% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.03% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.65% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.65% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.45% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.43% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.42% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.56% 99.15%
CHEMBL4208 P20618 Proteasome component C5 85.23% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 84.55% 94.73%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.79% 87.67%
CHEMBL1951 P21397 Monoamine oxidase A 82.22% 91.49%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.17% 94.42%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 80.83% 89.23%
CHEMBL340 P08684 Cytochrome P450 3A4 80.72% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.38% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.00% 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.
Iris lactea

Cross-Links

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PubChem 102469736
LOTUS LTS0045948
wikiData Q105382641