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Mollisinol A

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 430210d6-f4f4-4bf5-adf2-663b2b3b295e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name methyl (8R)-8-hydroxy-8-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]octanoate
SMILES (Canonical) CCCCCC=CCC1C(O1)C(CCCCCCC(=O)OC)O
SMILES (Isomeric) CCCCC/C=C/C[C@H]1[C@@H](O1)[C@@H](CCCCCCC(=O)OC)O
InChI InChI=1S/C19H34O4/c1-3-4-5-6-7-11-14-17-19(23-17)16(20)13-10-8-9-12-15-18(21)22-2/h7,11,16-17,19-20H,3-6,8-10,12-15H2,1-2H3/b11-7+/t16-,17+,19+/m1/s1
InChI Key CNQBJCXXCMJDMO-WCLWSHCHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H34O4
Molecular Weight 326.50 g/mol
Exact Mass 326.24570956 g/mol
Topological Polar Surface Area (TPSA) 59.10 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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methyl (8R)-8-hydroxy-8-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]octanoate
methyl (8R)-8-hydroxy-8-((2S,3S)-3-((E)-oct-2-enyl)oxiran-2-yl)octanoate
RefChem:159352
CHEBI:189348

2D Structure

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2D Structure of Mollisinol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9426 94.26%
Caco-2 + 0.5409 54.09%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5922 59.22%
OATP2B1 inhibitior - 0.8527 85.27%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior + 0.9066 90.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5684 56.84%
P-glycoprotein inhibitior - 0.7677 76.77%
P-glycoprotein substrate - 0.7664 76.64%
CYP3A4 substrate + 0.5698 56.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8596 85.96%
CYP3A4 inhibition - 0.5986 59.86%
CYP2C9 inhibition - 0.7809 78.09%
CYP2C19 inhibition - 0.6122 61.22%
CYP2D6 inhibition - 0.9215 92.15%
CYP1A2 inhibition - 0.7606 76.06%
CYP2C8 inhibition - 0.7848 78.48%
CYP inhibitory promiscuity - 0.8939 89.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8315 83.15%
Carcinogenicity (trinary) Non-required 0.7272 72.72%
Eye corrosion - 0.9540 95.40%
Eye irritation - 0.8165 81.65%
Skin irritation - 0.5853 58.53%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4248 42.48%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6696 66.96%
skin sensitisation - 0.7362 73.62%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.6542 65.42%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.4093 40.93%
Estrogen receptor binding - 0.6028 60.28%
Androgen receptor binding - 0.6252 62.52%
Thyroid receptor binding - 0.6777 67.77%
Glucocorticoid receptor binding - 0.5889 58.89%
Aromatase binding - 0.8420 84.20%
PPAR gamma + 0.5306 53.06%
Honey bee toxicity - 0.9244 92.44%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.7378 73.78%
Fish aquatic toxicity + 0.9266 92.66%

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 98.92% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.48% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.26% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.61% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.86% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 92.73% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.81% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 89.81% 92.50%
CHEMBL240 Q12809 HERG 89.61% 89.76%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.64% 97.21%
CHEMBL230 P35354 Cyclooxygenase-2 88.01% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.53% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.51% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.05% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.06% 91.19%
CHEMBL1914 P06276 Butyrylcholinesterase 86.05% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.54% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.21% 91.81%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.55% 92.88%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.88% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.79% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.71% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.47% 85.94%
CHEMBL299 P17252 Protein kinase C alpha 82.88% 98.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.74% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.44% 95.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.88% 96.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.22% 92.12%
CHEMBL221 P23219 Cyclooxygenase-1 81.04% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.87% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.07% 96.90%

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 139583191
LOTUS LTS0070674
wikiData Q75056897