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Palmitoyl velutinal

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 3d3addc4-f0c2-4f7b-88c7-2e5c489531e4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(1S,3S,4R,8S,9R,11S,12R)-6,6,9-trimethyl-2,13-dioxapentacyclo[9.3.0.01,3.04,8.09,11]tetradecan-12-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1C23CC2(C4CC(CC4C5C3(O5)CO1)(C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@]23C[C@@]2([C@H]4CC(C[C@H]4[C@H]5[C@@]3(O5)CO1)(C)C)C
InChI InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)34-27-30-21-29(30,4)24-20-28(2,3)19-23(24)26-31(30,35-26)22-33-27/h23-24,26-27H,5-22H2,1-4H3/t23-,24+,26+,27-,29-,30+,31+/m1/s1
InChI Key DDEWTUXXHCPJQF-USPSUOOISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O4
Molecular Weight 488.70 g/mol
Exact Mass 488.38656014 g/mol
Topological Polar Surface Area (TPSA) 48.10 Ų
XlogP 9.90
Atomic LogP (AlogP) 7.97
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Palmitoyl velutinal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 - 0.6172 61.72%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6444 64.44%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8702 87.02%
OATP1B3 inhibitior + 0.9666 96.66%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.6932 69.32%
P-glycoprotein inhibitior + 0.6565 65.65%
P-glycoprotein substrate - 0.5856 58.56%
CYP3A4 substrate + 0.6617 66.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8605 86.05%
CYP3A4 inhibition - 0.8722 87.22%
CYP2C9 inhibition - 0.6466 64.66%
CYP2C19 inhibition - 0.6648 66.48%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.7934 79.34%
CYP2C8 inhibition + 0.5975 59.75%
CYP inhibitory promiscuity - 0.8837 88.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6137 61.37%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.8409 84.09%
Skin irritation - 0.7787 77.87%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.7723 77.23%
Human Ether-a-go-go-Related Gene inhibition - 0.4691 46.91%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6708 67.08%
skin sensitisation - 0.7562 75.62%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.7684 76.84%
Acute Oral Toxicity (c) III 0.5903 59.03%
Estrogen receptor binding + 0.7614 76.14%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding - 0.6072 60.72%
Glucocorticoid receptor binding - 0.4854 48.54%
Aromatase binding + 0.6117 61.17%
PPAR gamma + 0.5914 59.14%
Honey bee toxicity - 0.8029 80.29%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.8468 84.68%
Fish aquatic toxicity + 0.9602 96.02%

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 98.78% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 98.39% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.73% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.69% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 94.06% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 93.91% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.88% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.63% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 92.57% 97.79%
CHEMBL2581 P07339 Cathepsin D 92.05% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.04% 85.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.95% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.86% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.99% 92.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.36% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.49% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.75% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 86.39% 98.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.34% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.20% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.18% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.52% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.46% 95.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.07% 89.34%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.63% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.17% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.45% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.10% 92.88%
CHEMBL3180 O00748 Carboxylesterase 2 81.90% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.45% 96.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.33% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.24% 91.19%

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 139585095
LOTUS LTS0126453
wikiData Q77383290