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methyl (2R,3R,7Z,9S)-9-(3-hexadecanoyloxyprop-1-en-2-yl)-5-oxo-2-prop-1-en-2-yl-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate

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 ebf7064b-2321-4b3e-a591-fc8e36125b5b
Taxonomy Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters
IUPAC Name methyl (2R,3R,7Z,9S)-9-(3-hexadecanoyloxyprop-1-en-2-yl)-5-oxo-2-prop-1-en-2-yl-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OCC(=C)C1CC2=C(C=C(O2)C(C3C=C(C=C1)C(=O)O3)C(=C)C)C(=O)OC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OCC(=C)[C@H]/1CC2=C(C=C(O2)[C@@H]([C@H]3C=C(/C=C1)C(=O)O3)C(=C)C)C(=O)OC
InChI InChI=1S/C37H52O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)42-25-27(4)28-20-21-29-23-32(44-36(29)39)35(26(2)3)33-24-30(37(40)41-5)31(22-28)43-33/h20-21,23-24,28,32,35H,2,4,6-19,22,25H2,1,3,5H3/b21-20-/t28-,32-,35-/m1/s1
InChI Key BGGBFMRIJOTUOF-OYFUMOLQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H52O7
Molecular Weight 608.80 g/mol
Exact Mass 608.37130399 g/mol
Topological Polar Surface Area (TPSA) 92.00 Ų
XlogP 11.40
Atomic LogP (AlogP) 8.89
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R,3R,7Z,9S)-9-(3-hexadecanoyloxyprop-1-en-2-yl)-5-oxo-2-prop-1-en-2-yl-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 - 0.7879 78.79%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7041 70.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8258 82.58%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8885 88.85%
P-glycoprotein inhibitior + 0.7784 77.84%
P-glycoprotein substrate + 0.6681 66.81%
CYP3A4 substrate + 0.6658 66.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8949 89.49%
CYP3A4 inhibition + 0.6244 62.44%
CYP2C9 inhibition - 0.6969 69.69%
CYP2C19 inhibition - 0.5761 57.61%
CYP2D6 inhibition - 0.8864 88.64%
CYP1A2 inhibition + 0.5533 55.33%
CYP2C8 inhibition + 0.6917 69.17%
CYP inhibitory promiscuity - 0.7440 74.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6490 64.90%
Eye corrosion - 0.9756 97.56%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8277 82.77%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8098 80.98%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.4577 45.77%
Acute Oral Toxicity (c) III 0.4741 47.41%
Estrogen receptor binding + 0.7788 77.88%
Androgen receptor binding + 0.5718 57.18%
Thyroid receptor binding - 0.5991 59.91%
Glucocorticoid receptor binding + 0.6866 68.66%
Aromatase binding + 0.5319 53.19%
PPAR gamma - 0.5196 51.96%
Honey bee toxicity - 0.7659 76.59%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7900 79.00%
Fish aquatic toxicity + 0.9958 99.58%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.67% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.45% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.77% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 95.39% 98.03%
CHEMBL230 P35354 Cyclooxygenase-2 94.65% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.43% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 93.47% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.44% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 89.83% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 88.38% 92.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.54% 97.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.63% 91.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.79% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.43% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.55% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.78% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.17% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.13% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.26% 96.90%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.93% 96.95%

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 102279561
LOTUS LTS0026138
wikiData Q104935512