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(4Z)-4-[(7R)-7-(2-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-7,8-dihydro-6H-pyrano[3,2-g]chromen-2-ylidene]-3-methoxycyclohexa-2,5-dien-1-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 f3f79f12-75a7-4f86-8a08-30656001d251
Taxonomy Phenylpropanoids and polyketides > Neoflavonoids > Pyranoneoflavonoids
IUPAC Name (4Z)-4-[(7R)-7-(2-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-7,8-dihydro-6H-pyrano[3,2-g]chromen-2-ylidene]-3-methoxycyclohexa-2,5-dien-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H26O7/c1-36-23-8-10-24(28(35)14-23)20-11-19-12-27-26(18-3-5-21(33)6-4-18)15-31(39-32(27)16-29(19)38-17-20)25-9-7-22(34)13-30(25)37-2/h3-10,12-16,20,33,35H,11,17H2,1-2H3/b31-25-/t20-/m0/s1
InChI Key GZBCORXEBIYZIE-HNOWIDAKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H26O7
Molecular Weight 522.50 g/mol
Exact Mass 522.16785316 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.57
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4Z)-4-[(7R)-7-(2-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-7,8-dihydro-6H-pyrano[3,2-g]chromen-2-ylidene]-3-methoxycyclohexa-2,5-dien-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 - 0.7029 70.29%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8976 89.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8815 88.15%
OATP1B3 inhibitior + 0.9700 97.00%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9573 95.73%
P-glycoprotein inhibitior + 0.9182 91.82%
P-glycoprotein substrate + 0.6543 65.43%
CYP3A4 substrate + 0.7082 70.82%
CYP2C9 substrate - 0.8085 80.85%
CYP2D6 substrate - 0.7793 77.93%
CYP3A4 inhibition + 0.5729 57.29%
CYP2C9 inhibition + 0.8319 83.19%
CYP2C19 inhibition + 0.9372 93.72%
CYP2D6 inhibition - 0.6678 66.78%
CYP1A2 inhibition + 0.7838 78.38%
CYP2C8 inhibition + 0.8356 83.56%
CYP inhibitory promiscuity + 0.9165 91.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9213 92.13%
Carcinogenicity (trinary) Non-required 0.7133 71.33%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7806 78.06%
Skin corrosion - 0.9675 96.75%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9078 90.78%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5412 54.12%
skin sensitisation - 0.8604 86.04%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7382 73.82%
Acute Oral Toxicity (c) III 0.3489 34.89%
Estrogen receptor binding + 0.9014 90.14%
Androgen receptor binding + 0.8629 86.29%
Thyroid receptor binding + 0.6478 64.78%
Glucocorticoid receptor binding + 0.8947 89.47%
Aromatase binding + 0.5796 57.96%
PPAR gamma + 0.7441 74.41%
Honey bee toxicity - 0.7428 74.28%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9820 98.20%

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
CHEMBL2581 P07339 Cathepsin D 98.69% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.74% 91.49%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.01% 93.40%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.55% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.54% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.28% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.23% 94.00%
CHEMBL1907 P15144 Aminopeptidase N 94.03% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.26% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.27% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.69% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.57% 97.09%
CHEMBL236 P41143 Delta opioid receptor 90.48% 99.35%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.11% 99.23%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 89.80% 95.53%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 89.56% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.37% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.32% 90.71%
CHEMBL2535 P11166 Glucose transporter 88.84% 98.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.22% 95.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.90% 100.00%
CHEMBL4208 P20618 Proteasome component C5 86.20% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.19% 85.14%
CHEMBL2056 P21728 Dopamine D1 receptor 84.85% 91.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.32% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 83.35% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.25% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.12% 94.80%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.54% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.16% 95.93%

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.
Dalbergia candenatensis

Cross-Links

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PubChem 14158173
LOTUS LTS0077651
wikiData Q105024314