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2-[[2-(5-Carboxypentyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic 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 ae6a559f-8694-4096-8adc-d29e2942635e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 2-[[2-(5-carboxypentyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILES (Canonical) CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCCCC(=O)O)O
SMILES (Isomeric) CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCCCC(=O)O)O
InChI InChI=1S/C35H50O12/c1-18(2)24-13-21-14-32(16-36)23-12-11-19(3)22(23)15-33(21,34(24,32)31(41)42)17-44-30-27(39)35(28(43-5)20(4)45-30)46-25(29(40)47-35)9-7-6-8-10-26(37)38/h13,16,18-23,25,27-28,30,39H,6-12,14-15,17H2,1-5H3,(H,37,38)(H,41,42)
InChI Key QKXOLTOXYCQWLX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50O12
Molecular Weight 662.80 g/mol
Exact Mass 662.33022703 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-(5-Carboxypentyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic 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 - 0.8413 84.13%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8294 82.94%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6896 68.96%
BSEP inhibitior + 0.6349 63.49%
P-glycoprotein inhibitior + 0.7605 76.05%
P-glycoprotein substrate + 0.6979 69.79%
CYP3A4 substrate + 0.7362 73.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8724 87.24%
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 + 0.7399 73.99%
CYP inhibitory promiscuity - 0.9143 91.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5149 51.49%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.5229 52.29%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7088 70.88%
Acute Oral Toxicity (c) I 0.6563 65.63%
Estrogen receptor binding + 0.7275 72.75%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding - 0.5244 52.44%
Glucocorticoid receptor binding + 0.7561 75.61%
Aromatase binding + 0.6760 67.60%
PPAR gamma + 0.6785 67.85%
Honey bee toxicity - 0.7045 70.45%
Biodegradation - 0.7250 72.50%
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 99.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.22% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.63% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.51% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.16% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.84% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.21% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.42% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 88.97% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.46% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.43% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 87.02% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.36% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.87% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.71% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.58% 89.00%
CHEMBL4208 P20618 Proteasome component C5 83.54% 90.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.47% 94.97%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 81.50% 98.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.41% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.28% 93.56%

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 163101579
LOTUS LTS0187364
wikiData Q104195925