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[5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] butanoate

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 a34df97e-4541-4cd2-9b8c-f58ea926346a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
IUPAC Name [5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H37ClO6/c1-7-8-23(31)34-22(13-27(6)16(3)10-12-21(30)18(27)5)15(2)9-11-19-25(32)20(14-29)17(4)24(28)26(19)33/h9,14,16,18,22,32-33H,7-8,10-13H2,1-6H3
InChI Key OVAYZZYVDNDIDK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H37ClO6
Molecular Weight 493.00 g/mol
Exact Mass 492.2278666 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.10
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 - 0.6122 61.22%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8933 89.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7293 72.93%
OATP1B3 inhibitior + 0.7971 79.71%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9786 97.86%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.5918 59.18%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 0.5942 59.42%
CYP2D6 substrate - 0.8782 87.82%
CYP3A4 inhibition - 0.8274 82.74%
CYP2C9 inhibition + 0.5509 55.09%
CYP2C19 inhibition - 0.5840 58.40%
CYP2D6 inhibition - 0.8785 87.85%
CYP1A2 inhibition - 0.7451 74.51%
CYP2C8 inhibition + 0.6397 63.97%
CYP inhibitory promiscuity - 0.6356 63.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7766 77.66%
Carcinogenicity (trinary) Non-required 0.6527 65.27%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9248 92.48%
Skin irritation - 0.7047 70.47%
Skin corrosion - 0.9446 94.46%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6898 68.98%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5282 52.82%
skin sensitisation - 0.7403 74.03%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7566 75.66%
Acute Oral Toxicity (c) III 0.4167 41.67%
Estrogen receptor binding + 0.8417 84.17%
Androgen receptor binding + 0.6547 65.47%
Thyroid receptor binding + 0.5882 58.82%
Glucocorticoid receptor binding + 0.8246 82.46%
Aromatase binding + 0.8181 81.81%
PPAR gamma + 0.7845 78.45%
Honey bee toxicity - 0.7353 73.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
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 98.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.53% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.58% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 90.58% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.58% 94.45%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.81% 95.34%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 87.93% 98.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.59% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.08% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.09% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.30% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.63% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.58% 89.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.61% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.04% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.75% 96.90%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 82.67% 95.27%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.42% 89.00%
CHEMBL4805 Q99572 P2X purinoceptor 7 81.60% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.53% 90.08%
CHEMBL1951 P21397 Monoamine oxidase A 81.00% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.99% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.92% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.88% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.88% 92.50%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.87% 96.12%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.37% 93.03%

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.
There are no matching plants.

Cross-Links

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PubChem 78108955
LOTUS LTS0020961
wikiData Q104193778