PlantaeDB Logo
Login Sign-up

[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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

Top
Internal ID 84ab1ae4-f87a-4c14-b306-08f554f07cc5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H76O2/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/h22-23,25,33-37,39-41H,8-21,24,26-32H2,1-7H3/b23-22+/t34-,35+,36-,37-,39+,40-,41-,43-,44+/m0/s1
InChI Key FNQWAQSWCDRWDH-XSMSLXMBSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C44H76O2
Molecular Weight 637.10 g/mol
Exact Mass 636.58453166 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 15.70
Atomic LogP (AlogP) 13.44
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7706 77.06%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8275 82.75%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9840 98.40%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6953 69.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
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 + 0.4573 45.73%
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 - 0.9043 90.43%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.7637 76.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6930 69.30%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5118 51.18%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6681 66.81%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.7815 78.15%
Androgen receptor binding + 0.5590 55.90%
Thyroid receptor binding - 0.6013 60.13%
Glucocorticoid receptor binding + 0.5714 57.14%
Aromatase binding - 0.5111 51.11%
PPAR gamma + 0.5827 58.27%
Honey bee toxicity - 0.8369 83.69%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6878 68.78%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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 98.72% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.58% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.84% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.34% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.09% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.69% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 95.46% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.04% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.91% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.37% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.97% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.84% 97.29%
CHEMBL240 Q12809 HERG 92.04% 89.76%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.43% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.12% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 90.84% 92.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.77% 85.94%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.71% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.71% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 88.21% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.09% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.86% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.79% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 85.25% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 84.37% 97.79%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.99% 85.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.92% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.13% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.72% 92.62%
CHEMBL5028 O14672 ADAM10 80.24% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.12% 93.03%

Plants that contains it

Top
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

Top
PubChem 162878428
LOTUS LTS0077481
wikiData Q104998454