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[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-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 22915a7b-f863-4a49-a870-87e2d9b83f02
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3
InChI Key OJDWINNMESMCGK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O2
Molecular Weight 635.10 g/mol
Exact Mass 634.56888160 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 15.30
Atomic LogP (AlogP) 13.36
H-Bond Acceptor 2
H-Bond Donor 0
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)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-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 - 0.7616 76.16%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 0.5746 57.46%
OATP1B1 inhibitior - 0.3810 38.10%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9943 99.43%
P-glycoprotein inhibitior + 0.7746 77.46%
P-glycoprotein substrate + 0.5302 53.02%
CYP3A4 substrate + 0.6887 68.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
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 + 0.5273 52.73%
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 - 0.9108 91.08%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.8537 85.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6869 68.69%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6426 64.26%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7488 74.88%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.7773 77.73%
Androgen receptor binding + 0.6582 65.82%
Thyroid receptor binding - 0.5787 57.87%
Glucocorticoid receptor binding + 0.6260 62.60%
Aromatase binding - 0.5185 51.85%
PPAR gamma + 0.5755 57.55%
Honey bee toxicity - 0.8766 87.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6924 69.24%
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
CHEMBL240 Q12809 HERG 98.93% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.05% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.45% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.81% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.74% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.59% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.27% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 94.87% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.48% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.78% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.52% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 90.63% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.45% 95.89%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.17% 85.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.08% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.98% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.74% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.45% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.75% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.12% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.45% 94.23%
CHEMBL1907 P15144 Aminopeptidase N 83.75% 93.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.43% 96.47%
CHEMBL5028 O14672 ADAM10 83.17% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.76% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.02% 100.00%

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 76107550
LOTUS LTS0125725
wikiData Q105193026