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Octahydroheptaprenyl mycolic acyl ester

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 643f1a0b-4964-4b68-93f3-3c9ae68c2795
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC)O)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC)O)C(=O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI InChI=1S/C93H178O3/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-81-92(94)91(80-60-58-56-54-52-50-48-46-28-26-24-22-20-18-16-14-12-2)93(95)96-83-82-90(10)79-67-78-89(9)77-66-76-88(8)75-65-74-87(7)73-64-72-86(6)71-63-70-85(5)69-62-68-84(3)4/h33-34,76,78,82,84-87,91-92,94H,11-32,35-75,77,79-81,83H2,1-10H3/b34-33-,88-76-,89-78-,90-82-
InChI Key PKRWEVLTIROLCB-XTAAYNLOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C93H178O3
Molecular Weight 1344.40 g/mol
Exact Mass 1343.37759954 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 42.50
Atomic LogP (AlogP) 32.64
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 78

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Octahydroheptaprenyl mycolic acyl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.8332 83.32%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8127 81.27%
OATP2B1 inhibitior - 0.5687 56.87%
OATP1B1 inhibitior + 0.8639 86.39%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9932 99.32%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate - 0.5764 57.64%
CYP3A4 substrate + 0.6230 62.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.8260 82.60%
CYP2C9 inhibition - 0.7900 79.00%
CYP2C19 inhibition - 0.7900 79.00%
CYP2D6 inhibition - 0.9018 90.18%
CYP1A2 inhibition - 0.6680 66.80%
CYP2C8 inhibition - 0.5929 59.29%
CYP inhibitory promiscuity - 0.7028 70.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5911 59.11%
Eye corrosion - 0.8610 86.10%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.6921 69.21%
Skin corrosion - 0.9713 97.13%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8057 80.57%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.6512 65.12%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.8613 86.13%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity - 0.7364 73.64%
Acute Oral Toxicity (c) IV 0.6647 66.47%
Estrogen receptor binding + 0.7591 75.91%
Androgen receptor binding + 0.6588 65.88%
Thyroid receptor binding - 0.5422 54.22%
Glucocorticoid receptor binding + 0.6077 60.77%
Aromatase binding + 0.5285 52.85%
PPAR gamma + 0.6099 60.99%
Honey bee toxicity - 0.9155 91.55%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6878 68.78%
Fish aquatic toxicity + 0.9732 97.32%

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
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 98.85% 92.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.95% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.27% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.86% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.97% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.87% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 89.93% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 89.57% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.13% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.93% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.70% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.42% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.85% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 87.82% 93.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.78% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.70% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.35% 85.94%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.73% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.46% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.05% 96.00%
CHEMBL299 P17252 Protein kinase C alpha 83.90% 98.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.11% 82.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.05% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.82% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.81% 94.33%
CHEMBL2885 P07451 Carbonic anhydrase III 81.78% 87.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.45% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.41% 96.90%

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 139584673
LOTUS LTS0151120
wikiData Q77373767