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methyl 2-[2-[2-[2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl]-6-hydroxy-2,4-dimethyl-3H-1-benzofuran-7-carbonyl]-3-hydroxy-5-methoxybenzoate

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 a735350e-0239-4246-88cb-5331be3a962e
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name methyl 2-[2-[2-[2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl]-6-hydroxy-2,4-dimethyl-3H-1-benzofuran-7-carbonyl]-3-hydroxy-5-methoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H36O10/c1-16(2)7-10-33-29(38)18(12-24(36)30(33)43-33)8-9-32(4)15-21-17(3)11-22(34)26(28(21)42-32)27(37)25-20(31(39)41-6)13-19(40-5)14-23(25)35/h7,9,11,13-14,24,29-30,34-36,38H,10,12,15H2,1-6H3
InChI Key IMEWWJOCRJGIRI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H36O10
Molecular Weight 592.60 g/mol
Exact Mass 592.23084734 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[2-[2-[2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl]-6-hydroxy-2,4-dimethyl-3H-1-benzofuran-7-carbonyl]-3-hydroxy-5-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.8190 81.90%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5643 56.43%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8493 84.93%
OATP1B3 inhibitior - 0.2316 23.16%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9631 96.31%
P-glycoprotein inhibitior + 0.7975 79.75%
P-glycoprotein substrate + 0.7005 70.05%
CYP3A4 substrate + 0.7097 70.97%
CYP2C9 substrate - 0.6003 60.03%
CYP2D6 substrate - 0.8292 82.92%
CYP3A4 inhibition + 0.5471 54.71%
CYP2C9 inhibition - 0.5623 56.23%
CYP2C19 inhibition - 0.5872 58.72%
CYP2D6 inhibition - 0.8536 85.36%
CYP1A2 inhibition - 0.6829 68.29%
CYP2C8 inhibition + 0.8396 83.96%
CYP inhibitory promiscuity - 0.6523 65.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4676 46.76%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7420 74.20%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7712 77.12%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5899 58.99%
skin sensitisation - 0.7715 77.15%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.8521 85.21%
Acute Oral Toxicity (c) I 0.4318 43.18%
Estrogen receptor binding + 0.8667 86.67%
Androgen receptor binding + 0.7019 70.19%
Thyroid receptor binding + 0.6118 61.18%
Glucocorticoid receptor binding + 0.7890 78.90%
Aromatase binding + 0.7316 73.16%
PPAR gamma + 0.7397 73.97%
Honey bee toxicity - 0.6838 68.38%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.69% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.10% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.34% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.20% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 95.01% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.50% 91.07%
CHEMBL4208 P20618 Proteasome component C5 94.26% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 93.39% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.22% 92.94%
CHEMBL2535 P11166 Glucose transporter 92.90% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.90% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.11% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.70% 95.50%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.08% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.36% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.03% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.33% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.96% 94.42%
CHEMBL1951 P21397 Monoamine oxidase A 86.89% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.72% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.60% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.99% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.43% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.99% 85.30%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.92% 94.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.91% 97.53%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.67% 96.95%

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 162911226
LOTUS LTS0205921
wikiData Q104168919