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Ineupatolide

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 977a1bce-6605-4127-b4e7-6dc4270388b4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1R,2S,3R,7R,8S,9R,11S,13S)-1,9-dihydroxy-9,13-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-8-yl] (2R)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C2C(C(C3(C(CC(O3)CC1(C)O)C)O)OC(=O)C(=CC)C)C(=C)C(=O)O2
SMILES (Isomeric) CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@]3([C@H](C[C@H](O3)C[C@@]1(C)O)C)O)OC(=O)/C(=C\C)/C)C(=C)C(=O)O2
InChI InChI=1S/C25H36O9/c1-8-12(3)21(26)32-19-17-15(6)23(28)31-18(17)20(33-22(27)13(4)9-2)24(7,29)11-16-10-14(5)25(19,30)34-16/h8,13-14,16-20,29-30H,6,9-11H2,1-5,7H3/b12-8-/t13-,14+,16+,17-,18-,19+,20+,24-,25-/m1/s1
InChI Key LYSXXZROYWKWEQ-ZQZQXELWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O9
Molecular Weight 480.50 g/mol
Exact Mass 480.23593272 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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(Z)-2-Methyl-2-butenoic acid[(3ar,4s,5r,6s,8s,10r,11s,11ar)-dodecahydro-5,10-dihydroxy-6,10-dimethyl-3-methylene-11-[(R)-2-methyl-1-oxobutoxy]-2-oxo-5,8-epoxycyclodeca[b]furan-4-yl]ester

2D Structure

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2D Structure of Ineupatolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9705 97.05%
Caco-2 - 0.7191 71.91%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5287 52.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8415 84.15%
OATP1B3 inhibitior + 0.8401 84.01%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6183 61.83%
P-glycoprotein inhibitior + 0.7282 72.82%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6582 65.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8990 89.90%
CYP3A4 inhibition + 0.5648 56.48%
CYP2C9 inhibition - 0.7570 75.70%
CYP2C19 inhibition - 0.7803 78.03%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.8353 83.53%
CYP2C8 inhibition + 0.4558 45.58%
CYP inhibitory promiscuity - 0.8424 84.24%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4037 40.37%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.5691 56.91%
Skin corrosion - 0.8986 89.86%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5993 59.93%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6987 69.87%
skin sensitisation - 0.7443 74.43%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6073 60.73%
Acute Oral Toxicity (c) III 0.4348 43.48%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.6640 66.40%
Thyroid receptor binding + 0.5214 52.14%
Glucocorticoid receptor binding + 0.7503 75.03%
Aromatase binding + 0.6691 66.91%
PPAR gamma + 0.6741 67.41%
Honey bee toxicity - 0.6340 63.40%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9439 94.39%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.86% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 95.70% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.73% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.15% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.33% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.17% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.24% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.99% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 87.35% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.31% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.85% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.58% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.74% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 83.21% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.72% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.75% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.70% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.68% 97.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.88% 80.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.66% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.31% 100.00%

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.
Carpesium triste

Cross-Links

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PubChem 21603602
LOTUS LTS0028138
wikiData Q105159542