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[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z,16Z)-octadeca-9,12,16-trienoate

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 a7250241-62f7-4b75-b4ca-532702f27393
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z,16Z)-octadeca-9,12,16-trienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h8-9,12-13,15-16,24-25,27,35-39,41-43H,10-11,14,17-23,26,28-34H2,1-7H3/b9-8-,13-12-,16-15-,25-24+/t36-,37+,38-,39-,41+,42-,43-,45-,46+/m0/s1
InChI Key MHRYDLJZTYCJAZ-PRQSYBLCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O2
Molecular Weight 659.10 g/mol
Exact Mass 658.56888160 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 14.30
Atomic LogP (AlogP) 13.55
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z,16Z)-octadeca-9,12,16-trienoate

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 - 0.8152 81.52%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 0.7138 71.38%
OATP1B1 inhibitior + 0.7587 75.87%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.7577 75.77%
P-glycoprotein substrate + 0.5637 56.37%
CYP3A4 substrate + 0.7217 72.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8659 86.59%
CYP2C9 inhibition - 0.8900 89.00%
CYP2C19 inhibition + 0.6666 66.66%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9277 92.77%
CYP2C8 inhibition + 0.5267 52.67%
CYP inhibitory promiscuity - 0.6517 65.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4964 49.64%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9116 91.16%
Skin irritation + 0.5372 53.72%
Skin corrosion - 0.9829 98.29%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7174 71.74%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5342 53.42%
skin sensitisation + 0.6011 60.11%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7802 78.02%
Acute Oral Toxicity (c) III 0.8629 86.29%
Estrogen receptor binding + 0.7648 76.48%
Androgen receptor binding + 0.5657 56.57%
Thyroid receptor binding - 0.5446 54.46%
Glucocorticoid receptor binding + 0.6616 66.16%
Aromatase binding + 0.5191 51.91%
PPAR gamma + 0.6439 64.39%
Honey bee toxicity - 0.7919 79.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5624 56.24%
Fish aquatic toxicity + 0.9970 99.70%

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 98.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.79% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.12% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.29% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.88% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.74% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.50% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.23% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.27% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.95% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.91% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.81% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.38% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.24% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.69% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.57% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.55% 92.50%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 85.60% 87.16%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.09% 92.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.91% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.81% 92.86%
CHEMBL1937 Q92769 Histone deacetylase 2 84.41% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.91% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.95% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.55% 86.33%
CHEMBL5028 O14672 ADAM10 82.52% 97.50%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.48% 97.53%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.45% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 81.88% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 80.49% 98.03%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.10% 94.97%

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 162942665
LOTUS LTS0042520
wikiData Q105164053