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2-[[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]-6-(tridecoxymethyl)oxane-3,4,5-triol

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 0adb1060-c069-4de9-b903-b2f6f5ef16b8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[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]-6-(tridecoxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCCCCCCCCCCCCOCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCOCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O
InChI InChI=1S/C48H86O6/c1-8-10-11-12-13-14-15-16-17-18-19-30-52-32-42-43(49)44(50)45(51)46(54-42)53-37-26-28-47(6)36(31-37)22-23-38-40-25-24-39(48(40,7)29-27-41(38)47)34(5)20-21-35(9-2)33(3)4/h22,33-35,37-46,49-51H,8-21,23-32H2,1-7H3
InChI Key TYNXLLATMHVIDA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H86O6
Molecular Weight 759.20 g/mol
Exact Mass 758.64244046 g/mol
Topological Polar Surface Area (TPSA) 88.40 Ų
XlogP 13.90
Atomic LogP (AlogP) 11.18
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[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]-6-(tridecoxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9008 90.08%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6925 69.25%
OATP2B1 inhibitior - 0.5815 58.15%
OATP1B1 inhibitior + 0.8845 88.45%
OATP1B3 inhibitior + 0.8664 86.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7839 78.39%
P-glycoprotein inhibitior + 0.7219 72.19%
P-glycoprotein substrate + 0.6738 67.38%
CYP3A4 substrate + 0.7518 75.18%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8262 82.62%
CYP3A4 inhibition - 0.8716 87.16%
CYP2C9 inhibition - 0.7980 79.80%
CYP2C19 inhibition - 0.8072 80.72%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.8426 84.26%
CYP2C8 inhibition + 0.7015 70.15%
CYP inhibitory promiscuity - 0.8426 84.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6429 64.29%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.6379 63.79%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3765 37.65%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7086 70.86%
skin sensitisation - 0.8590 85.90%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9247 92.47%
Acute Oral Toxicity (c) III 0.6116 61.16%
Estrogen receptor binding + 0.8237 82.37%
Androgen receptor binding + 0.7432 74.32%
Thyroid receptor binding - 0.6113 61.13%
Glucocorticoid receptor binding - 0.5177 51.77%
Aromatase binding + 0.5760 57.60%
PPAR gamma + 0.6333 63.33%
Honey bee toxicity - 0.7721 77.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6255 62.55%
Fish aquatic toxicity + 0.9772 97.72%

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 99.23% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.69% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.48% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.98% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.95% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.15% 97.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.67% 85.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.35% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.69% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.66% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.25% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.86% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.50% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.54% 90.71%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.98% 80.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.53% 92.86%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.86% 89.62%
CHEMBL3401 O75469 Pregnane X receptor 85.56% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.13% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.03% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.50% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.24% 94.62%
CHEMBL242 Q92731 Estrogen receptor beta 83.92% 98.35%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.70% 94.08%
CHEMBL1871 P10275 Androgen Receptor 82.25% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 81.58% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.84% 97.79%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.61% 95.00%

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.
Serenoa repens

Cross-Links

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PubChem 163034155
LOTUS LTS0032489
wikiData Q105267609