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(2S,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-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 56c72c29-9e54-4da3-967b-83cbaa75d72f
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (2S,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
SMILES (Canonical) COC1=CC=C(C=C1)C2C(C3=C(C4=C(C=C3O2)OC(CC4=O)C5=CC=C(C=C5)O)O)C(=O)C6=C(C=C(C=C6)O)O
SMILES (Isomeric) COC1=CC=C(C=C1)[C@@H]2[C@H](C3=C(C4=C(C=C3O2)O[C@@H](CC4=O)C5=CC=C(C=C5)O)O)C(=O)C6=C(C=C(C=C6)O)O
InChI InChI=1S/C31H24O9/c1-38-19-9-4-16(5-10-19)31-28(29(36)20-11-8-18(33)12-21(20)34)27-25(40-31)14-24-26(30(27)37)22(35)13-23(39-24)15-2-6-17(32)7-3-15/h2-12,14,23,28,31-34,37H,13H2,1H3/t23-,28+,31+/m0/s1
InChI Key YBNWSGJTIRDUAL-GFDPGFINSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H24O9
Molecular Weight 540.50 g/mol
Exact Mass 540.14203234 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.32
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9323 93.23%
Caco-2 - 0.8453 84.53%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 0.5760 57.60%
OATP1B1 inhibitior + 0.8600 86.00%
OATP1B3 inhibitior + 0.9812 98.12%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.5883 58.83%
P-glycoprotein inhibitior + 0.7889 78.89%
P-glycoprotein substrate - 0.6804 68.04%
CYP3A4 substrate + 0.6552 65.52%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7445 74.45%
CYP3A4 inhibition + 0.6714 67.14%
CYP2C9 inhibition + 0.9102 91.02%
CYP2C19 inhibition + 0.7984 79.84%
CYP2D6 inhibition + 0.5252 52.52%
CYP1A2 inhibition + 0.7477 74.77%
CYP2C8 inhibition + 0.6700 67.00%
CYP inhibitory promiscuity + 0.7659 76.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4576 45.76%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8054 80.54%
Skin irritation - 0.7477 74.77%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7043 70.43%
Micronuclear + 0.8359 83.59%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9188 91.88%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5621 56.21%
Acute Oral Toxicity (c) I 0.3628 36.28%
Estrogen receptor binding + 0.8365 83.65%
Androgen receptor binding + 0.8265 82.65%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.8319 83.19%
Aromatase binding - 0.6221 62.21%
PPAR gamma + 0.6721 67.21%
Honey bee toxicity - 0.8349 83.49%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8483 84.83%

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 99.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.69% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.84% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.16% 94.45%
CHEMBL4208 P20618 Proteasome component C5 94.01% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.86% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.85% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.85% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.23% 99.23%
CHEMBL2535 P11166 Glucose transporter 90.00% 98.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.18% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.05% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.79% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.20% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.72% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.91% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.93% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.43% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.93% 91.19%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.45% 80.00%

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.
Ochna afzelii

Cross-Links

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PubChem 641712
LOTUS LTS0137635
wikiData Q105208734