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2-[[2-(7-Carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid

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 17bd9e91-759e-484e-a98f-d1266920029a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 2-[[2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid
SMILES (Canonical) CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C(=O)O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)O)O
SMILES (Isomeric) CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C(=O)O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)O)O
InChI InChI=1S/C37H54O13/c1-19(2)25-15-22-16-35(32(42)43)24-14-13-20(3)23(24)17-34(22,36(25,35)33(44)45)18-47-31-28(40)37(29(46-5)21(4)48-31)49-26(30(41)50-37)11-9-7-6-8-10-12-27(38)39/h15,19-24,26,28-29,31,40H,6-14,16-18H2,1-5H3,(H,38,39)(H,42,43)(H,44,45)
InChI Key APMMEDCBRAXORN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O13
Molecular Weight 706.80 g/mol
Exact Mass 706.35644177 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-(7-Carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1,9-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9666 96.66%
Caco-2 - 0.8551 85.51%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 0.5750 57.50%
OATP1B1 inhibitior + 0.8342 83.42%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6896 68.96%
BSEP inhibitior + 0.7994 79.94%
P-glycoprotein inhibitior + 0.7680 76.80%
P-glycoprotein substrate + 0.6904 69.04%
CYP3A4 substrate + 0.7386 73.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition - 0.7583 75.83%
CYP2C9 inhibition - 0.6882 68.82%
CYP2C19 inhibition - 0.8896 88.96%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.8632 86.32%
CYP2C8 inhibition + 0.7096 70.96%
CYP inhibitory promiscuity - 0.9143 91.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5149 51.49%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.5229 52.29%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4511 45.11%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6491 64.91%
Acute Oral Toxicity (c) I 0.6563 65.63%
Estrogen receptor binding + 0.7219 72.19%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding - 0.5366 53.66%
Glucocorticoid receptor binding + 0.7209 72.09%
Aromatase binding + 0.6661 66.61%
PPAR gamma + 0.6782 67.82%
Honey bee toxicity - 0.7289 72.89%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9764 97.64%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.00% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.48% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.22% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.82% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.27% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.49% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 88.35% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 87.99% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.38% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.10% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.74% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.67% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.22% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.94% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.17% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.17% 96.00%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 80.24% 98.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.16% 100.00%

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 162905683
LOTUS LTS0170482
wikiData Q103816326