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[17-(5,6-Dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate

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 7d349990-cd19-4656-b1f4-06ef27f89d90
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [17-(5,6-dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h15-16,24-25,32,34-37,39-42,47,49H,8-14,17-23,26-31,33H2,1-7H3
InChI Key XEMBVLIEIXDXDY-UHFFFAOYSA-N
Popularity 0 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) 66.80 Ų
XlogP 13.60
Atomic LogP (AlogP) 12.08
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(5,6-Dimethylhept-3-en-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 - 0.8200 82.00%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7497 74.97%
OATP2B1 inhibitior - 0.5753 57.53%
OATP1B1 inhibitior + 0.7041 70.41%
OATP1B3 inhibitior + 0.8079 80.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9568 95.68%
P-glycoprotein inhibitior + 0.7325 73.25%
P-glycoprotein substrate + 0.6002 60.02%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.7239 72.39%
CYP2C9 inhibition - 0.7349 73.49%
CYP2C19 inhibition - 0.7568 75.68%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition - 0.9043 90.43%
CYP2C8 inhibition + 0.5666 56.66%
CYP inhibitory promiscuity - 0.7216 72.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6635 66.35%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9179 91.79%
Skin irritation + 0.6755 67.55%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.7707 77.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6820 68.20%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6511 65.11%
skin sensitisation - 0.8116 81.16%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8844 88.44%
Acute Oral Toxicity (c) I 0.3865 38.65%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.6843 68.43%
Thyroid receptor binding - 0.5292 52.92%
Glucocorticoid receptor binding + 0.6818 68.18%
Aromatase binding + 0.5805 58.05%
PPAR gamma + 0.6396 63.96%
Honey bee toxicity - 0.8138 81.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7078 70.78%
Fish aquatic toxicity + 0.9963 99.63%

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 98.99% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 98.36% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.88% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.50% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.85% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.50% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.37% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.09% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.64% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.70% 95.89%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.10% 85.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.10% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 90.98% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 90.34% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.00% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.99% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.72% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.96% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.17% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.94% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.66% 95.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.60% 94.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.47% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.97% 96.47%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.21% 85.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.15% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.57% 94.66%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.54% 95.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.16% 94.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73319285
LOTUS LTS0059316
wikiData Q105326423