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[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-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 309ebd43-cd8f-48fc-b0ca-16995866bc38
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h30,32,34-42H,8-29,31,33H2,1-7H3/t35-,36-,37+,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChI Key CADXFMLQIDGRJH-HQVNQYTDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H80O2
Molecular Weight 653.10 g/mol
Exact Mass 652.61583179 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 17.60
Atomic LogP (AlogP) 13.91
H-Bond Acceptor 2
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 [(3S,5S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-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 - 0.8059 80.59%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4124 41.24%
OATP2B1 inhibitior - 0.5667 56.67%
OATP1B1 inhibitior + 0.7269 72.69%
OATP1B3 inhibitior + 0.9507 95.07%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9751 97.51%
P-glycoprotein inhibitior + 0.7408 74.08%
P-glycoprotein substrate + 0.6680 66.80%
CYP3A4 substrate + 0.7407 74.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8862 88.62%
CYP2C9 inhibition - 0.8948 89.48%
CYP2C19 inhibition + 0.6647 66.47%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.9263 92.63%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6793 67.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5684 56.84%
Eye corrosion - 0.9785 97.85%
Eye irritation - 0.8927 89.27%
Skin irritation - 0.5939 59.39%
Skin corrosion - 0.9828 98.28%
Ames mutagenesis - 0.7774 77.74%
Human Ether-a-go-go-Related Gene inhibition + 0.6453 64.53%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6296 62.96%
skin sensitisation + 0.6638 66.38%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8896 88.96%
Acute Oral Toxicity (c) III 0.8259 82.59%
Estrogen receptor binding + 0.7747 77.47%
Androgen receptor binding + 0.7572 75.72%
Thyroid receptor binding - 0.6281 62.81%
Glucocorticoid receptor binding + 0.5516 55.16%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5931 59.31%
Honey bee toxicity - 0.7470 74.70%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7713 77.13%
Fish aquatic toxicity + 0.9970 99.70%

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 99.52% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.34% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.25% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.22% 85.94%
CHEMBL299 P17252 Protein kinase C alpha 96.31% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 96.26% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 95.11% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.21% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.45% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.43% 82.69%
CHEMBL268 P43235 Cathepsin K 90.38% 96.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.26% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.21% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.71% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.21% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.57% 90.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.48% 97.29%
CHEMBL340 P08684 Cytochrome P450 3A4 87.19% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.09% 97.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.19% 89.62%
CHEMBL238 Q01959 Dopamine transporter 85.69% 95.88%
CHEMBL5255 O00206 Toll-like receptor 4 85.56% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.54% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.19% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.51% 91.24%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.41% 94.23%
CHEMBL2514 O95665 Neurotensin receptor 2 80.41% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.21% 94.62%
CHEMBL5028 O14672 ADAM10 80.14% 97.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.02% 91.81%

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.
Cryptocoryne spiralis

Cross-Links

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PubChem 163190141
LOTUS LTS0258703
wikiData Q104951018