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Cholesteryl pentadecanoate

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 92a3fe13-1c4e-45da-be21-8baa764c47fc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters > Cholesteryl esters
IUPAC Name [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI InChI=1S/C42H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h23,32-33,35-39H,7-22,24-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,41+,42-/m1/s1
InChI Key BDBPUUADYAQHAV-VUFYKUQQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H74O2
Molecular Weight 611.00 g/mol
Exact Mass 610.56888160 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 15.90
Atomic LogP (AlogP) 13.03
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

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SCHEMBL1951210
CHEBI:84318
(3b)-cholest-5-en-3-yl pentadecanoate
(3beta)-cholest-5-en-3-yl pentadecanoate
Q27157675

2D Structure

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2D Structure of Cholesteryl pentadecanoate

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 - 0.7872 78.72%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 0.5615 56.15%
OATP1B1 inhibitior + 0.9265 92.65%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9750 97.50%
P-glycoprotein inhibitior + 0.7380 73.80%
P-glycoprotein substrate + 0.7302 73.02%
CYP3A4 substrate + 0.7413 74.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
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 + 0.5596 55.96%
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 - 0.8803 88.03%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4842 48.42%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5637 56.37%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8261 82.61%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding + 0.7018 70.18%
Thyroid receptor binding - 0.6386 63.86%
Glucocorticoid receptor binding + 0.5591 55.91%
Aromatase binding - 0.5461 54.61%
PPAR gamma + 0.5711 57.11%
Honey bee toxicity - 0.8572 85.72%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7338 73.38%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.27% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.07% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.28% 94.45%
CHEMBL240 Q12809 HERG 96.15% 89.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.93% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.40% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.15% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.58% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 92.48% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.60% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.59% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 91.53% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 90.75% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.83% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.55% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.49% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.17% 82.69%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.08% 92.86%
CHEMBL1907 P15144 Aminopeptidase N 88.05% 93.31%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.87% 85.94%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.12% 85.31%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.00% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 84.74% 90.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.98% 97.50%
CHEMBL1871 P10275 Androgen Receptor 83.56% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.48% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.74% 91.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.02% 95.89%
CHEMBL3921 Q9Y251 Heparanase 81.41% 94.00%
CHEMBL230 P35354 Cyclooxygenase-2 81.08% 89.63%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.87% 89.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.07% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 80.01% 95.93%

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.
Solanum lycopersicum

Cross-Links

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PubChem 57301735
LOTUS LTS0021848
wikiData Q27157675