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17-(4-Ethyl-1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthren-3-YL 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 1897bc78-5d4e-4dba-a94f-aa6b48fcf252
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H54O2/c1-7-26(24(2)3)14-13-25(4)31-17-18-32-30-16-15-28-23-29(38-34(37)27-11-9-8-10-12-27)19-21-35(28,5)33(30)20-22-36(31,32)6/h8-12,15,24-26,29-33H,7,13-14,16-23H2,1-6H3
InChI Key WFQRUMHMFCGSRO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O2
Molecular Weight 518.80 g/mol
Exact Mass 518.412380961 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 11.60
Atomic LogP (AlogP) 9.89
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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HMS657P20
AKOS005592337
SR-01000511595
SR-01000511595-1
17-(4-ETHYL-1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL BENZOATE

2D Structure

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2D Structure of 17-(4-Ethyl-1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthren-3-YL 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 - 0.7273 72.73%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5317 53.17%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.9104 91.04%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9897 98.97%
P-glycoprotein inhibitior + 0.8112 81.12%
P-glycoprotein substrate + 0.6073 60.73%
CYP3A4 substrate + 0.7371 73.71%
CYP2C9 substrate - 0.8226 82.26%
CYP2D6 substrate - 0.8278 82.78%
CYP3A4 inhibition - 0.6707 67.07%
CYP2C9 inhibition - 0.8224 82.24%
CYP2C19 inhibition + 0.8840 88.40%
CYP2D6 inhibition - 0.8838 88.38%
CYP1A2 inhibition - 0.8555 85.55%
CYP2C8 inhibition + 0.6552 65.52%
CYP inhibitory promiscuity + 0.6473 64.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5079 50.79%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9522 95.22%
Skin irritation - 0.5991 59.91%
Skin corrosion - 0.9835 98.35%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8518 85.18%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5604 56.04%
skin sensitisation - 0.5374 53.74%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8715 87.15%
Acute Oral Toxicity (c) III 0.7522 75.22%
Estrogen receptor binding + 0.8351 83.51%
Androgen receptor binding + 0.7313 73.13%
Thyroid receptor binding + 0.5578 55.78%
Glucocorticoid receptor binding + 0.7511 75.11%
Aromatase binding + 0.5885 58.85%
PPAR gamma + 0.6352 63.52%
Honey bee toxicity - 0.7804 78.04%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5945 59.45%
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 99.68% 89.76%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.10% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.00% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.96% 94.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.23% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.97% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.42% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.12% 93.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.80% 94.23%
CHEMBL5028 O14672 ADAM10 87.18% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.14% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.16% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.02% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.90% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.41% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.34% 99.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.25% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.30% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 80.96% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.63% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.44% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.37% 96.47%

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.
Conchocarpus heterophyllus

Cross-Links

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PubChem 3107312
LOTUS LTS0190093
wikiData Q104200179