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Methyl 7-chloro-4-[2-(2,6-dihydroxy-4-methylbenzoyl)oxy-5-hydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[4.3.1.03,7]deca-4,8-diene-1-carboxylate

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 baec51ef-6f72-4b2e-9038-564af5b72ea8
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters
IUPAC Name methyl 7-chloro-4-[2-(2,6-dihydroxy-4-methylbenzoyl)oxy-5-hydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[4.3.1.03,7]deca-4,8-diene-1-carboxylate
SMILES (Canonical) CC1=CC(=C(C(=C1)O)C(=O)OC2C(=CC(C3C2(O3)CC=C(C)C)O)C4=CC5(CC6(C=C(C5(C4(C6=O)O)Cl)OC)C(=O)OC)C)O
SMILES (Isomeric) CC1=CC(=C(C(=C1)O)C(=O)OC2C(=CC(C3C2(O3)CC=C(C)C)O)C4=CC5(CC6(C=C(C5(C4(C6=O)O)Cl)OC)C(=O)OC)C)O
InChI InChI=1S/C33H35ClO11/c1-15(2)7-8-31-24(44-26(38)23-19(35)9-16(3)10-20(23)36)17(11-21(37)25(31)45-31)18-12-29(4)14-30(28(40)43-6)13-22(42-5)33(29,34)32(18,41)27(30)39/h7,9-13,21,24-25,35-37,41H,8,14H2,1-6H3
InChI Key MEGLUXFWKWGEGT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H35ClO11
Molecular Weight 643.10 g/mol
Exact Mass 642.1867896 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 11
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 7-chloro-4-[2-(2,6-dihydroxy-4-methylbenzoyl)oxy-5-hydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[4.3.1.03,7]deca-4,8-diene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.8353 83.53%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5719 57.19%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.8103 81.03%
OATP1B3 inhibitior + 0.8621 86.21%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9696 96.96%
P-glycoprotein inhibitior + 0.7941 79.41%
P-glycoprotein substrate + 0.6474 64.74%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 0.8049 80.49%
CYP2D6 substrate - 0.8565 85.65%
CYP3A4 inhibition - 0.6465 64.65%
CYP2C9 inhibition - 0.6064 60.64%
CYP2C19 inhibition - 0.6083 60.83%
CYP2D6 inhibition - 0.8444 84.44%
CYP1A2 inhibition - 0.7524 75.24%
CYP2C8 inhibition + 0.6854 68.54%
CYP inhibitory promiscuity + 0.6320 63.20%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8649 86.49%
Carcinogenicity (trinary) Danger 0.4578 45.78%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.7266 72.66%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7066 70.66%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.6285 62.85%
skin sensitisation - 0.7930 79.30%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7470 74.70%
Acute Oral Toxicity (c) III 0.3905 39.05%
Estrogen receptor binding + 0.7807 78.07%
Androgen receptor binding + 0.7925 79.25%
Thyroid receptor binding + 0.6544 65.44%
Glucocorticoid receptor binding + 0.7909 79.09%
Aromatase binding + 0.6790 67.90%
PPAR gamma + 0.7082 70.82%
Honey bee toxicity - 0.7250 72.50%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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 99.80% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.65% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 93.60% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.57% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.57% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.60% 85.14%
CHEMBL2581 P07339 Cathepsin D 88.98% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.84% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 88.78% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.26% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.35% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.65% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.51% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.31% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 85.01% 94.75%
CHEMBL4208 P20618 Proteasome component C5 83.84% 90.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.25% 97.28%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.16% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.61% 95.89%
CHEMBL5028 O14672 ADAM10 80.93% 97.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.07% 91.03%

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 74335750
LOTUS LTS0252936
wikiData Q104171603