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[(3S,10R,13R)-17-[(Z)-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] 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 e0de3254-45d9-4af0-a3ff-c369a342c5f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,10R,13R)-17-[(Z)-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] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23-/t35?,36?,38-,39?,40?,41?,42?,44-,45+/m0/s1
InChI Key OHLDETMXEXJUDZ-IQOXBKGHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H78O2
Molecular Weight 651.10 g/mol
Exact Mass 650.60018173 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 16.50
Atomic LogP (AlogP) 13.83
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,10R,13R)-17-[(Z)-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] 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 - 0.7926 79.26%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 0.5683 56.83%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9740 97.40%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate + 0.6276 62.76%
CYP3A4 substrate + 0.7351 73.51%
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 + 0.6269 62.69%
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 - 0.8985 89.85%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3883 38.83%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5590 55.90%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8288 82.88%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.7728 77.28%
Androgen receptor binding + 0.7251 72.51%
Thyroid receptor binding - 0.6383 63.83%
Glucocorticoid receptor binding + 0.5483 54.83%
Aromatase binding - 0.5512 55.12%
PPAR gamma + 0.5858 58.58%
Honey bee toxicity - 0.8192 81.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8138 81.38%
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 99.35% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.54% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.15% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.81% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.52% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 95.07% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.71% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.66% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.09% 93.56%
CHEMBL240 Q12809 HERG 92.92% 89.76%
CHEMBL5255 O00206 Toll-like receptor 4 92.37% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.04% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.74% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.66% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.57% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.57% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.95% 97.09%
CHEMBL236 P41143 Delta opioid receptor 87.87% 99.35%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.62% 85.94%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.18% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.84% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.26% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.48% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.18% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.70% 95.56%
CHEMBL5028 O14672 ADAM10 82.67% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.64% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.48% 82.69%

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.
There are no matching plants.

Cross-Links

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PubChem 5317240
NPASS NPC253431