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Genestein G2

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 3869fe62-993b-4b1a-a61a-2dc3fef12aaf
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-[(3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=CC3=C2C(=O)C(=CO3)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)C)O)O)OC)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=CC(=CC3=C2C(=O)C(=CO3)C4=CC=C(C=C4)O)OC5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)OC)O)O)O
InChI InChI=1S/C28H32O13/c1-11-20(30)23(33)25(35)27(38-11)41-18-9-15(40-28-26(36-3)24(34)21(31)12(2)39-28)8-17-19(18)22(32)16(10-37-17)13-4-6-14(29)7-5-13/h4-12,20-21,23-31,33-35H,1-3H3/t11-,12-,20-,21-,23+,24+,25+,26+,27?,28?/m0/s1
InChI Key IWARUXUFGWDUKN-AUZUNSTHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H32O13
Molecular Weight 576.50 g/mol
Exact Mass 576.18429107 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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7-[(3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
7-((3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)-5-((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
RefChem:142872
CHEBI:202810

2D Structure

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2D Structure of Genestein G2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7908 79.08%
Caco-2 - 0.8500 85.00%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6385 63.85%
OATP2B1 inhibitior - 0.8418 84.18%
OATP1B1 inhibitior + 0.9377 93.77%
OATP1B3 inhibitior + 0.8712 87.12%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9276 92.76%
P-glycoprotein inhibitior - 0.4495 44.95%
P-glycoprotein substrate - 0.6563 65.63%
CYP3A4 substrate + 0.6477 64.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8454 84.54%
CYP3A4 inhibition - 0.7793 77.93%
CYP2C9 inhibition - 0.9748 97.48%
CYP2C19 inhibition - 0.9206 92.06%
CYP2D6 inhibition - 0.9240 92.40%
CYP1A2 inhibition - 0.7894 78.94%
CYP2C8 inhibition + 0.6850 68.50%
CYP inhibitory promiscuity - 0.6067 60.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5397 53.97%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.7365 73.65%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5099 50.99%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9317 93.17%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5862 58.62%
Acute Oral Toxicity (c) II 0.4554 45.54%
Estrogen receptor binding + 0.7561 75.61%
Androgen receptor binding + 0.6701 67.01%
Thyroid receptor binding + 0.6262 62.62%
Glucocorticoid receptor binding + 0.6614 66.14%
Aromatase binding + 0.5215 52.15%
PPAR gamma + 0.7126 71.26%
Honey bee toxicity - 0.7241 72.41%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6151 61.51%
Fish aquatic toxicity + 0.9209 92.09%

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 98.45% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.83% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.08% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.51% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.35% 86.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.76% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.03% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.96% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.53% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.92% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.63% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.04% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.10% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.80% 95.89%
CHEMBL3194 P02766 Transthyretin 84.02% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 83.96% 91.49%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.86% 96.21%
CHEMBL4208 P20618 Proteasome component C5 81.97% 90.00%
CHEMBL242 Q92731 Estrogen receptor beta 81.95% 98.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.51% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.18% 85.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.89% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 80.06% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 139584669
LOTUS LTS0127634
wikiData Q77373681