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dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-7-[2-(4-hydroxyphenyl)ethylcarbamoyl]-1-oxo-3a,4,7,7a-tetrahydroindene-2,4-dicarboxylate

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 c79b51f0-fc92-4c3c-b09a-52e75223493b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-7-[2-(4-hydroxyphenyl)ethylcarbamoyl]-1-oxo-3a,4,7,7a-tetrahydroindene-2,4-dicarboxylate
SMILES (Canonical) CCCCCCCCCCCCCCCCC1=CC(C2C(C1C(=O)OC)C(=C(C2=O)C(=O)OC)CCCCCCCCCCCCCCCC)C(=O)NCCC3=CC=C(C=C3)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCC1=C[C@H]([C@@H]2[C@H]([C@@H]1C(=O)OC)C(=C(C2=O)C(=O)OC)CCCCCCCCCCCCCCCC)C(=O)NCCC3=CC=C(C=C3)O
InChI InChI=1S/C54H87NO7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-41-46(52(58)55-40-39-42-35-37-44(56)38-36-42)49-48(47(43)53(59)61-3)45(50(51(49)57)54(60)62-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-38,41,46-49,56H,5-34,39-40H2,1-4H3,(H,55,58)/t46-,47-,48+,49-/m1/s1
InChI Key IMZNOEMULFGXSF-KOPYNSMPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H87NO7
Molecular Weight 862.30 g/mol
Exact Mass 861.64825411 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 17.60
Atomic LogP (AlogP) 13.42
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-7-[2-(4-hydroxyphenyl)ethylcarbamoyl]-1-oxo-3a,4,7,7a-tetrahydroindene-2,4-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 - 0.8452 84.52%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5705 57.05%
OATP2B1 inhibitior - 0.5690 56.90%
OATP1B1 inhibitior + 0.8273 82.73%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.6072 60.72%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9763 97.63%
P-glycoprotein inhibitior + 0.7717 77.17%
P-glycoprotein substrate + 0.8820 88.20%
CYP3A4 substrate + 0.7134 71.34%
CYP2C9 substrate - 0.7842 78.42%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition + 0.5413 54.13%
CYP2C9 inhibition - 0.6467 64.67%
CYP2C19 inhibition - 0.6655 66.55%
CYP2D6 inhibition - 0.7153 71.53%
CYP1A2 inhibition - 0.5146 51.46%
CYP2C8 inhibition + 0.8509 85.09%
CYP inhibitory promiscuity - 0.5597 55.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5741 57.41%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.7465 74.65%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6426 64.26%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5426 54.26%
skin sensitisation - 0.8734 87.34%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.7646 76.46%
Acute Oral Toxicity (c) III 0.5950 59.50%
Estrogen receptor binding + 0.8059 80.59%
Androgen receptor binding + 0.8033 80.33%
Thyroid receptor binding - 0.5057 50.57%
Glucocorticoid receptor binding + 0.7077 70.77%
Aromatase binding - 0.5096 50.96%
PPAR gamma + 0.6850 68.50%
Honey bee toxicity - 0.7917 79.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7858 78.58%
Fish aquatic toxicity + 0.9929 99.29%

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
CHEMBL2581 P07339 Cathepsin D 99.13% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.56% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.73% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.45% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.94% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.45% 97.25%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.61% 94.00%
CHEMBL4072 P07858 Cathepsin B 89.78% 93.67%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.76% 97.29%
CHEMBL255 P29275 Adenosine A2b receptor 89.40% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.40% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 88.04% 98.03%
CHEMBL240 Q12809 HERG 87.82% 89.76%
CHEMBL268 P43235 Cathepsin K 86.28% 96.85%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.18% 89.33%
CHEMBL230 P35354 Cyclooxygenase-2 84.68% 89.63%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.88% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.47% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.58% 91.19%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 81.45% 96.67%

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 21728624
LOTUS LTS0133413
wikiData Q105116027