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[4-[[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]oxy]-3,5,6-trihydroxyoxan-2-yl]methyl 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 acf1a794-dd92-4a7d-a8fa-3a5c21a0aaf2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [4-[[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]oxy]-3,5,6-trihydroxyoxan-2-yl]methyl hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)48(47(54)49(55)58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3
InChI Key XXVUVPVFGDMHMA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H90O7
Molecular Weight 815.30 g/mol
Exact Mass 814.66865521 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 15.10
Atomic LogP (AlogP) 11.88
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[[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]oxy]-3,5,6-trihydroxyoxan-2-yl]methyl hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9450 94.50%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8291 82.91%
OATP2B1 inhibitior - 0.5826 58.26%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.8305 83.05%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.9089 90.89%
P-glycoprotein inhibitior + 0.7335 73.35%
P-glycoprotein substrate + 0.7213 72.13%
CYP3A4 substrate + 0.7547 75.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8738 87.38%
CYP3A4 inhibition - 0.8585 85.85%
CYP2C9 inhibition - 0.7605 76.05%
CYP2C19 inhibition - 0.8202 82.02%
CYP2D6 inhibition - 0.9138 91.38%
CYP1A2 inhibition - 0.7844 78.44%
CYP2C8 inhibition + 0.6800 68.00%
CYP inhibitory promiscuity - 0.7486 74.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9051 90.51%
Skin irritation + 0.4939 49.39%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3732 37.32%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6137 61.37%
skin sensitisation - 0.8841 88.41%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8740 87.40%
Acute Oral Toxicity (c) III 0.6283 62.83%
Estrogen receptor binding + 0.8201 82.01%
Androgen receptor binding + 0.7270 72.70%
Thyroid receptor binding - 0.6194 61.94%
Glucocorticoid receptor binding + 0.5549 55.49%
Aromatase binding + 0.5792 57.92%
PPAR gamma + 0.6455 64.55%
Honey bee toxicity - 0.7524 75.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7249 72.49%
Fish aquatic toxicity + 0.9912 99.12%

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 99.27% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.37% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.33% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL240 Q12809 HERG 96.08% 89.76%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.16% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.82% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.86% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.85% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 93.60% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.64% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 92.16% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.00% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.27% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.10% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 90.07% 95.93%
CHEMBL299 P17252 Protein kinase C alpha 89.99% 98.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.58% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.19% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.08% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.94% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.46% 95.89%
CHEMBL1871 P10275 Androgen Receptor 87.13% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.48% 89.05%
CHEMBL220 P22303 Acetylcholinesterase 85.80% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.46% 92.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.27% 97.50%
CHEMBL5028 O14672 ADAM10 84.06% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.73% 94.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.58% 91.81%
CHEMBL221 P23219 Cyclooxygenase-1 81.38% 90.17%

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.
Euphorbia guyoniana

Cross-Links

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PubChem 163055273
LOTUS LTS0150510
wikiData Q105344231