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[(1S,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate

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 b5387576-ac6d-41fe-b2f4-ae9085f88c66
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(1S,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(47)48-38-28-31-44(7)41-29-30-43(6)39(37(5)25-24-36(4)35(2)3)26-27-40(43)46(41)33-32-45(44,34-38)49-50-46/h24-25,32-33,35-41H,8-23,26-31,34H2,1-7H3/b25-24+/t36-,37+,38-,39+,40?,41?,43+,44+,45+,46-/m0/s1
InChI Key AAVOORLCDILPHX-LHFCTGTASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H78O4
Molecular Weight 695.10 g/mol
Exact Mass 694.59001097 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 15.70
Atomic LogP (AlogP) 13.29
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.8160 81.60%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4340 43.40%
OATP2B1 inhibitior - 0.5728 57.28%
OATP1B1 inhibitior + 0.7928 79.28%
OATP1B3 inhibitior + 0.8895 88.95%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.7607 76.07%
P-glycoprotein substrate + 0.5321 53.21%
CYP3A4 substrate + 0.7254 72.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.7681 76.81%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.7801 78.01%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.7877 78.77%
CYP2C8 inhibition + 0.6481 64.81%
CYP inhibitory promiscuity - 0.8000 80.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6550 65.50%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.6409 64.09%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6975 69.75%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6709 67.09%
skin sensitisation - 0.7748 77.48%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7753 77.53%
Acute Oral Toxicity (c) III 0.4326 43.26%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding - 0.5361 53.61%
Glucocorticoid receptor binding + 0.5794 57.94%
Aromatase binding + 0.5212 52.12%
PPAR gamma + 0.6032 60.32%
Honey bee toxicity - 0.7946 79.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7228 72.28%
Fish aquatic toxicity + 0.9928 99.28%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.98% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.18% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.29% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.95% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 94.84% 98.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.40% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.53% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.37% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.15% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.40% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.06% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.73% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.46% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.77% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.46% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 87.18% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.02% 95.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.30% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.45% 86.33%
CHEMBL5028 O14672 ADAM10 83.07% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.85% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.63% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.71% 92.62%
CHEMBL4072 P07858 Cathepsin B 81.45% 93.67%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.06% 95.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.02% 85.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.73% 89.00%
CHEMBL268 P43235 Cathepsin K 80.72% 96.85%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.51% 90.08%

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 163192932
LOTUS LTS0182895
wikiData Q104908387