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[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-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] hexadecanoate

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 2d4695fd-b85a-4fc4-a1d5-e89458064201
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-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] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-24,33-35,37-41H,8-21,25-32H2,1-7H3/b23-22+/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
InChI Key XUWJSXVZHANHCZ-URTZNMSCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H76O2
Molecular Weight 637.10 g/mol
Exact Mass 636.58453166 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 15.90
Atomic LogP (AlogP) 13.44
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-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] hexadecanoate

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 - 0.7810 78.10%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 0.5710 57.10%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9811 98.11%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate + 0.5559 55.59%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition + 0.7387 73.87%
CYP2D6 inhibition - 0.9169 91.69%
CYP1A2 inhibition - 0.9248 92.48%
CYP2C8 inhibition + 0.6536 65.36%
CYP inhibitory promiscuity - 0.5066 50.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4961 49.61%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.8237 82.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6516 65.16%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5965 59.65%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8001 80.01%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.7793 77.93%
Androgen receptor binding + 0.7166 71.66%
Thyroid receptor binding - 0.6248 62.48%
Glucocorticoid receptor binding + 0.5536 55.36%
Aromatase binding - 0.5453 54.53%
PPAR gamma + 0.5442 54.42%
Honey bee toxicity - 0.8188 81.88%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.8228 82.28%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.55% 98.95%
CHEMBL240 Q12809 HERG 98.06% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.31% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.09% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 94.58% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.47% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.96% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 92.10% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.02% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.35% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.31% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.13% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 90.92% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.63% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.19% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.39% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.80% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 86.76% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.63% 85.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.37% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.12% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.81% 94.08%
CHEMBL5028 O14672 ADAM10 83.70% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.55% 96.47%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.74% 97.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.53% 92.12%

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 163006515
LOTUS LTS0236428
wikiData Q105342629