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[1-[8-(2-Octylcyclopropyl)octanoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadec-9-enoate

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 bc56f682-c41d-44d6-a590-487e472ec669
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
IUPAC Name [1-[8-(2-octylcyclopropyl)octanoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadec-9-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H84O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-28-32-42(49)55-39(36-54-46-45(52)44(51)43(50)40(34-47)56-46)35-53-41(48)31-27-24-20-22-26-30-38-33-37(38)29-25-21-10-8-6-4-2/h14-15,37-40,43-47,50-52H,3-13,16-36H2,1-2H3
InChI Key ZKVQYSXDKQXNEC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H84O10
Molecular Weight 797.20 g/mol
Exact Mass 796.60644887 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 13.40
Atomic LogP (AlogP) 9.41
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[8-(2-Octylcyclopropyl)octanoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadec-9-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6286 62.86%
Caco-2 - 0.8419 84.19%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8671 86.71%
OATP2B1 inhibitior - 0.5686 56.86%
OATP1B1 inhibitior + 0.7830 78.30%
OATP1B3 inhibitior + 0.9133 91.33%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8748 87.48%
P-glycoprotein inhibitior + 0.7094 70.94%
P-glycoprotein substrate - 0.6143 61.43%
CYP3A4 substrate + 0.6495 64.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8906 89.06%
CYP3A4 inhibition - 0.5361 53.61%
CYP2C9 inhibition - 0.8642 86.42%
CYP2C19 inhibition - 0.7176 71.76%
CYP2D6 inhibition - 0.8958 89.58%
CYP1A2 inhibition - 0.8360 83.60%
CYP2C8 inhibition + 0.4437 44.37%
CYP inhibitory promiscuity - 0.9356 93.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7598 75.98%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8819 88.19%
Skin irritation - 0.7749 77.49%
Skin corrosion - 0.9610 96.10%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6759 67.59%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.6629 66.29%
Acute Oral Toxicity (c) III 0.6055 60.55%
Estrogen receptor binding + 0.7644 76.44%
Androgen receptor binding - 0.5279 52.79%
Thyroid receptor binding - 0.6385 63.85%
Glucocorticoid receptor binding - 0.5899 58.99%
Aromatase binding - 0.5533 55.33%
PPAR gamma + 0.5244 52.44%
Honey bee toxicity - 0.8286 82.86%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.7209 72.09%
Fish aquatic toxicity + 0.9390 93.90%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.98% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 97.25% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.74% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 95.19% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 94.34% 98.03%
CHEMBL2581 P07339 Cathepsin D 93.96% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.89% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.39% 85.94%
CHEMBL2996 Q05655 Protein kinase C delta 91.37% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.67% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.34% 97.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.86% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.71% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.23% 96.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.84% 92.32%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.81% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.80% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.35% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.12% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.99% 83.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.84% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.67% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.66% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.79% 91.81%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.09% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.90% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.32% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 82.18% 94.73%
CHEMBL230 P35354 Cyclooxygenase-2 81.68% 89.63%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.37% 97.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.92% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.19% 97.25%

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.
There are no matching plants.

Cross-Links

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PubChem 162857824
LOTUS LTS0171324
wikiData Q104202503