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[(7S)-4-methyl-7-prop-1-en-2-yl-6,7-dihydroazulen-1-yl]methyl (9Z,12Z)-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 524e0907-de64-43dc-b01f-765f31d83606
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(7S)-4-methyl-7-prop-1-en-2-yl-6,7-dihydroazulen-1-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILES (Canonical) CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC=C2C1=CC(CC=C2C)C(=C)C
SMILES (Isomeric) CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=CC=C2C1=C[C@H](CC=C2C)C(=C)C
InChI InChI=1S/C33H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h9-10,12-13,21,23-25,29H,2,5-8,11,14-20,22,26H2,1,3-4H3/b10-9-,13-12-/t29-/m0/s1
InChI Key LFFWSHPNTNUPEV-SESAENPMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H48O2
Molecular Weight 476.70 g/mol
Exact Mass 476.365430770 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.70
Atomic LogP (AlogP) 9.68
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(7S)-4-methyl-7-prop-1-en-2-yl-6,7-dihydroazulen-1-yl]methyl (9Z,12Z)-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 + 1.0000 100.00%
Caco-2 - 0.5811 58.11%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Plasma membrane 0.3698 36.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7710 77.10%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9638 96.38%
P-glycoprotein inhibitior + 0.8511 85.11%
P-glycoprotein substrate - 0.5824 58.24%
CYP3A4 substrate + 0.6500 65.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8779 87.79%
CYP3A4 inhibition - 0.8537 85.37%
CYP2C9 inhibition - 0.7627 76.27%
CYP2C19 inhibition - 0.6662 66.62%
CYP2D6 inhibition - 0.9014 90.14%
CYP1A2 inhibition - 0.5933 59.33%
CYP2C8 inhibition + 0.5886 58.86%
CYP inhibitory promiscuity - 0.7131 71.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5794 57.94%
Eye corrosion - 0.8510 85.10%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.6669 66.69%
Skin corrosion - 0.9801 98.01%
Ames mutagenesis + 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8308 83.08%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5301 53.01%
skin sensitisation - 0.6283 62.83%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7644 76.44%
Acute Oral Toxicity (c) III 0.8296 82.96%
Estrogen receptor binding + 0.7947 79.47%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6219 62.19%
Glucocorticoid receptor binding + 0.6593 65.93%
Aromatase binding - 0.5617 56.17%
PPAR gamma + 0.5402 54.02%
Honey bee toxicity - 0.9040 90.40%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7778 77.78%
Fish aquatic toxicity + 0.9964 99.64%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.61% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.13% 96.95%
CHEMBL230 P35354 Cyclooxygenase-2 92.19% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.74% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 89.65% 92.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.40% 97.21%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 87.12% 90.75%
CHEMBL2996 Q05655 Protein kinase C delta 86.63% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.18% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.68% 89.62%
CHEMBL340 P08684 Cytochrome P450 3A4 84.62% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.54% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.25% 85.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.84% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 83.43% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.62% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 82.52% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.45% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 82.00% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.46% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.45% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.41% 99.23%

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 163186565
LOTUS LTS0007642
wikiData Q105151001