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2-(2-phenylethyl)-6-[[(5S,6R,7R,8S)-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromen-4-one

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 9000b8ea-6991-4b60-8a5c-8f5bbaa3e6f8
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name 2-(2-phenylethyl)-6-[[(5S,6R,7R,8S)-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromen-4-one
SMILES (Canonical) C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)OC4C(C(C(C5=C4OC(=CC5=O)CCC6=CC=CC=C6)O)O)O
SMILES (Isomeric) C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O[C@H]4[C@@H]([C@@H]([C@H](C5=C4OC(=CC5=O)CCC6=CC=CC=C6)O)O)O
InChI InChI=1S/C34H30O8/c35-26-18-23(13-11-20-7-3-1-4-8-20)40-28-16-15-22(17-25(26)28)42-34-32(39)31(38)30(37)29-27(36)19-24(41-33(29)34)14-12-21-9-5-2-6-10-21/h1-10,15-19,30-32,34,37-39H,11-14H2/t30-,31+,32+,34-/m0/s1
InChI Key JFANYIGTUNUOBD-HCACAHHJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H30O8
Molecular Weight 566.60 g/mol
Exact Mass 566.19406791 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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121795-56-0
4H-1-Benzopyran-4-one,5,6,7,8-tetrahydro-5,6,7-trihydroxy-8-[[4-oxo-2-(2-phenylethyl)-4H-1-benzopyran-6-yl]oxy]-2-(2-phenylethyl)-, (5S,6R,7R,8S)
orb1941618
HY-N11543
DA-50277
CS-0649337
G89008
2-(2-phenylethyl)-6-[[(5S,6R,7R,8S)-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromen-4-one

2D Structure

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2D Structure of 2-(2-phenylethyl)-6-[[(5S,6R,7R,8S)-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5737 57.37%
Caco-2 - 0.8779 87.79%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6691 66.91%
OATP2B1 inhibitior - 0.6997 69.97%
OATP1B1 inhibitior + 0.8853 88.53%
OATP1B3 inhibitior + 0.9661 96.61%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8935 89.35%
P-glycoprotein inhibitior + 0.7879 78.79%
P-glycoprotein substrate - 0.6462 64.62%
CYP3A4 substrate + 0.6184 61.84%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate - 0.7562 75.62%
CYP3A4 inhibition - 0.6605 66.05%
CYP2C9 inhibition - 0.6699 66.99%
CYP2C19 inhibition - 0.7373 73.73%
CYP2D6 inhibition - 0.8953 89.53%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.6203 62.03%
CYP inhibitory promiscuity - 0.7770 77.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6751 67.51%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7198 71.98%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7212 72.12%
Micronuclear + 0.5618 56.18%
Hepatotoxicity - 0.5694 56.94%
skin sensitisation - 0.7852 78.52%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8866 88.66%
Acute Oral Toxicity (c) III 0.5779 57.79%
Estrogen receptor binding + 0.8258 82.58%
Androgen receptor binding + 0.8196 81.96%
Thyroid receptor binding + 0.5165 51.65%
Glucocorticoid receptor binding + 0.5700 57.00%
Aromatase binding - 0.5253 52.53%
PPAR gamma + 0.7722 77.22%
Honey bee toxicity - 0.6300 63.00%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7476 74.76%

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
CHEMBL240 Q12809 HERG 99.71% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.73% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.41% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.90% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.84% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.84% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.83% 94.73%
CHEMBL2535 P11166 Glucose transporter 85.52% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.25% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.98% 94.45%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.42% 94.23%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.86% 96.37%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.79% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.72% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.46% 92.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.20% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.55% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.26% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.12% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 14283395
NPASS NPC102962