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[17-(5,6-Dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 a18d05a8-56e9-4599-92f9-add62e396f35
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-35-26-29-43(7)39-27-28-42(6)37(34(5)23-22-33(4)32(2)3)24-25-38(42)36(39)30-40(45)44(43,47)31-35/h22-23,30,32-35,37-40,45,47H,8-21,24-29,31H2,1-7H3
InChI Key HUCZPJCUFQNFOO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H76O4
Molecular Weight 669.10 g/mol
Exact Mass 668.57436090 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 13.50
Atomic LogP (AlogP) 11.53
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 19

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)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 + 0.9939 99.39%
Caco-2 - 0.8120 81.20%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7953 79.53%
OATP2B1 inhibitior - 0.5741 57.41%
OATP1B1 inhibitior + 0.7765 77.65%
OATP1B3 inhibitior + 0.8529 85.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9512 95.12%
P-glycoprotein inhibitior + 0.7170 71.70%
P-glycoprotein substrate + 0.5670 56.70%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.7089 70.89%
CYP2C9 inhibition - 0.7349 73.49%
CYP2C19 inhibition - 0.6948 69.48%
CYP2D6 inhibition - 0.9323 93.23%
CYP1A2 inhibition - 0.8409 84.09%
CYP2C8 inhibition + 0.5085 50.85%
CYP inhibitory promiscuity - 0.8449 84.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6441 64.41%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9131 91.31%
Skin irritation + 0.6692 66.92%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.8107 81.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6581 65.81%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6240 62.40%
skin sensitisation - 0.8013 80.13%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8486 84.86%
Acute Oral Toxicity (c) I 0.3143 31.43%
Estrogen receptor binding + 0.8135 81.35%
Androgen receptor binding + 0.6888 68.88%
Thyroid receptor binding - 0.5650 56.50%
Glucocorticoid receptor binding + 0.5952 59.52%
Aromatase binding + 0.5600 56.00%
PPAR gamma + 0.6222 62.22%
Honey bee toxicity - 0.8573 85.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6678 66.78%
Fish aquatic toxicity + 0.9974 99.74%

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 99.05% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 98.30% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.90% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.83% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.79% 94.45%
CHEMBL240 Q12809 HERG 97.38% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.03% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.63% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.12% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.85% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.78% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.48% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.01% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.97% 97.29%
CHEMBL299 P17252 Protein kinase C alpha 90.47% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.12% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.78% 90.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.64% 85.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.96% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.91% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 88.49% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.49% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.51% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.84% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.36% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.02% 94.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.72% 97.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.31% 95.00%
CHEMBL5028 O14672 ADAM10 81.12% 97.50%
CHEMBL2885 P07451 Carbonic anhydrase III 80.62% 87.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.26% 96.38%

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 162935068
LOTUS LTS0253465
wikiData Q104168398