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(2S,6S)-4-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-2-prop-1-en-2-yl-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 319e89cb-7768-4306-85e2-75d166893465
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 2-O-methylated isoflavonoids
IUPAC Name (2S,6S)-4-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-2-prop-1-en-2-yl-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
SMILES (Canonical) CC(=C)C1CC2=C(C3=C(C=C2O1)OCC(C3=O)C4=C(C=C(C=C4)O)OC)O
SMILES (Isomeric) CC(=C)[C@@H]1CC2=C(C3=C(C=C2O1)OC[C@@H](C3=O)C4=C(C=C(C=C4)O)OC)O
InChI InChI=1S/C21H20O6/c1-10(2)15-7-13-17(27-15)8-18-19(20(13)23)21(24)14(9-26-18)12-5-4-11(22)6-16(12)25-3/h4-6,8,14-15,22-23H,1,7,9H2,2-3H3/t14-,15+/m1/s1
InChI Key HRRLYEDDDAJRSW-CABCVRRESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H20O6
Molecular Weight 368.40 g/mol
Exact Mass 368.12598835 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,6S)-4-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-2-prop-1-en-2-yl-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 + 0.9951 99.51%
Caco-2 + 0.5235 52.35%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8462 84.62%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8344 83.44%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6791 67.91%
P-glycoprotein inhibitior - 0.5370 53.70%
P-glycoprotein substrate + 0.5435 54.35%
CYP3A4 substrate + 0.6322 63.22%
CYP2C9 substrate + 0.5973 59.73%
CYP2D6 substrate - 0.7963 79.63%
CYP3A4 inhibition + 0.6117 61.17%
CYP2C9 inhibition + 0.6910 69.10%
CYP2C19 inhibition + 0.8496 84.96%
CYP2D6 inhibition - 0.8677 86.77%
CYP1A2 inhibition + 0.7435 74.35%
CYP2C8 inhibition + 0.5422 54.22%
CYP inhibitory promiscuity + 0.8214 82.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7068 70.68%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.5052 50.52%
Skin irritation - 0.7903 79.03%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7079 70.79%
Micronuclear + 0.6359 63.59%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7486 74.86%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6107 61.07%
Acute Oral Toxicity (c) III 0.4361 43.61%
Estrogen receptor binding + 0.7377 73.77%
Androgen receptor binding + 0.7388 73.88%
Thyroid receptor binding + 0.6445 64.45%
Glucocorticoid receptor binding + 0.7461 74.61%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7731 77.31%
Honey bee toxicity - 0.6142 61.42%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9880 98.80%

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 99.40% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.66% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.21% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.43% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.83% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.78% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.25% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.23% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 91.11% 91.19%
CHEMBL2535 P11166 Glucose transporter 90.21% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.87% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.57% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.37% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.52% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.88% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.34% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.11% 97.09%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.46% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.28% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.97% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.41% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.33% 92.62%

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.
Desmodium uncinatum

Cross-Links

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PubChem 162919976
LOTUS LTS0056635
wikiData Q105032796