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hexyl 4-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzoate

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 c3881187-d8ac-4eb1-a23d-887516ff253a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name hexyl 4-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzoate
SMILES (Canonical) CCCCCCOC(=O)C1=CC=C(C=C1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)C=CC(CC)C(C)C)C)C
SMILES (Isomeric) CCCCCCOC(=O)C1=CC=C(C=C1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)C=CC(CC)C(C)C)C)C
InChI InChI=1S/C42H64O3/c1-8-10-11-12-27-44-40(43)32-15-18-34(19-16-32)45-35-23-25-41(6)33(28-35)17-20-36-38-22-21-37(42(38,7)26-24-39(36)41)30(5)13-14-31(9-2)29(3)4/h13-19,29-31,35-39H,8-12,20-28H2,1-7H3
InChI Key RUXSJGOKSGFEHU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O3
Molecular Weight 617.00 g/mol
Exact Mass 616.48554590 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 13.10
Atomic LogP (AlogP) 11.62
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of hexyl 4-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7970 79.70%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8161 81.61%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8894 88.94%
OATP1B3 inhibitior + 0.9652 96.52%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9965 99.65%
P-glycoprotein inhibitior + 0.8256 82.56%
P-glycoprotein substrate + 0.6601 66.01%
CYP3A4 substrate + 0.7484 74.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8095 80.95%
CYP3A4 inhibition - 0.7512 75.12%
CYP2C9 inhibition - 0.5999 59.99%
CYP2C19 inhibition + 0.7796 77.96%
CYP2D6 inhibition - 0.8410 84.10%
CYP1A2 inhibition - 0.7046 70.46%
CYP2C8 inhibition + 0.7924 79.24%
CYP inhibitory promiscuity + 0.7196 71.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4899 48.99%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.7343 73.43%
Skin corrosion - 0.9814 98.14%
Ames mutagenesis - 0.8637 86.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6661 66.61%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6215 62.15%
skin sensitisation - 0.7529 75.29%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8603 86.03%
Acute Oral Toxicity (c) III 0.6484 64.84%
Estrogen receptor binding + 0.8375 83.75%
Androgen receptor binding + 0.8139 81.39%
Thyroid receptor binding - 0.5267 52.67%
Glucocorticoid receptor binding + 0.6873 68.73%
Aromatase binding + 0.5521 55.21%
PPAR gamma + 0.6474 64.74%
Honey bee toxicity - 0.8186 81.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7487 74.87%
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
CHEMBL240 Q12809 HERG 99.07% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.91% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 98.29% 85.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.14% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL4072 P07858 Cathepsin B 96.88% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.75% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.63% 97.09%
CHEMBL202 P00374 Dihydrofolate reductase 94.87% 89.92%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.56% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.98% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 93.73% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.38% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.20% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.55% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.52% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.45% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.77% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.62% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.42% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.97% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.43% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.33% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.48% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.54% 95.71%
CHEMBL1907 P15144 Aminopeptidase N 82.10% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.07% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.07% 89.00%

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.
Nerium oleander

Cross-Links

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PubChem 72671632
LOTUS LTS0148897
wikiData Q105245863