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[17-(5,6-dimethylhept-3-en-2-yl)-5,6,9-trihydroxy-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate

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 bb9a1f31-606b-411c-9965-f25e77ea9b60
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [17-(5,6-dimethylhept-3-en-2-yl)-5,6,9-trihydroxy-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H76O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)51-37-28-29-44(7)45(49)31-30-43(6)38(36(5)25-24-35(4)34(2)3)26-27-39(43)40(45)32-41(47)46(44,50)33-37/h12-13,15-16,24-25,32,34-39,41,47,49-50H,8-11,14,17-23,26-31,33H2,1-7H3
InChI Key PNSISTCNWNAKTQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H76O5
Molecular Weight 709.10 g/mol
Exact Mass 708.56927552 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 11.50
Atomic LogP (AlogP) 10.98
H-Bond Acceptor 5
H-Bond Donor 3
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)-5,6,9-trihydroxy-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.8377 83.77%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7674 76.74%
OATP2B1 inhibitior - 0.5788 57.88%
OATP1B1 inhibitior + 0.7314 73.14%
OATP1B3 inhibitior + 0.7960 79.60%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9817 98.17%
P-glycoprotein inhibitior + 0.7331 73.31%
P-glycoprotein substrate + 0.6452 64.52%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.7529 75.29%
CYP2C9 inhibition - 0.7197 71.97%
CYP2C19 inhibition - 0.7247 72.47%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.8819 88.19%
CYP2C8 inhibition + 0.6313 63.13%
CYP inhibitory promiscuity - 0.8175 81.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6731 67.31%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9147 91.47%
Skin irritation + 0.6317 63.17%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.6907 69.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6965 69.65%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6662 66.62%
skin sensitisation - 0.8075 80.75%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7441 74.41%
Acute Oral Toxicity (c) I 0.3152 31.52%
Estrogen receptor binding + 0.7884 78.84%
Androgen receptor binding + 0.7626 76.26%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6880 68.80%
Aromatase binding + 0.5629 56.29%
PPAR gamma + 0.6690 66.90%
Honey bee toxicity - 0.8369 83.69%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6978 69.78%
Fish aquatic toxicity + 0.9967 99.67%

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 98.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.56% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.12% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.99% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.91% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.80% 82.69%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.15% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.05% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.47% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.00% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.41% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.40% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.26% 96.38%
CHEMBL240 Q12809 HERG 89.79% 89.76%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.07% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.30% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.09% 94.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.42% 100.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 87.08% 87.16%
CHEMBL5255 O00206 Toll-like receptor 4 87.05% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 86.54% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.68% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.12% 91.07%
CHEMBL1907 P15144 Aminopeptidase N 84.80% 93.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.80% 97.29%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.06% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.95% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.54% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.97% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.71% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.61% 92.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.31% 91.81%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.83% 94.33%

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 163046014
LOTUS LTS0036504
wikiData Q105212151