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[(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2-butanoyloxy-5,9-dimethyl-8-oxo-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-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 638666aa-abe2-4aa6-a42b-67aa7c0a638e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2-butanoyloxy-5,9-dimethyl-8-oxo-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
SMILES (Canonical) CCCC(=O)OC1C2C(C(CC2(C(=O)C3(C4C1(CO3)C(C=CC4C(=C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C)C)OC(=O)CC
SMILES (Isomeric) CCCC(=O)O[C@@H]1[C@@H]2[C@H]([C@H](C[C@@]2(C(=O)[C@@]3([C@H]4[C@]1(CO3)[C@@H](C=C[C@@H]4C(=C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C)C)OC(=O)CC
InChI InChI=1S/C35H43NO10/c1-8-11-26(39)45-30-27-28(44-25(38)9-2)20(5)16-35(27,46-21(6)37)32(41)33(7)29-23(19(3)4)13-14-24(34(29,30)18-42-33)43-31(40)22-12-10-15-36-17-22/h10,12-15,17,20,23-24,27-30H,3,8-9,11,16,18H2,1-2,4-7H3/t20-,23+,24+,27-,28-,29-,30+,33-,34-,35+/m0/s1
InChI Key MVADZRSXUXTRLD-NZIWNJFOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H43NO10
Molecular Weight 637.70 g/mol
Exact Mass 637.28869657 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3S,4S,5S,7R,9S,10R,11S,14R)-7-acetyloxy-2-butanoyloxy-5,9-dimethyl-8-oxo-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9851 98.51%
Caco-2 - 0.8053 80.53%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6403 64.03%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8315 83.15%
OATP1B3 inhibitior + 0.8697 86.97%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.8556 85.56%
P-glycoprotein substrate + 0.7715 77.15%
CYP3A4 substrate + 0.7032 70.32%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition + 0.6662 66.62%
CYP2C9 inhibition - 0.6979 69.79%
CYP2C19 inhibition - 0.6362 63.62%
CYP2D6 inhibition - 0.9088 90.88%
CYP1A2 inhibition + 0.5301 53.01%
CYP2C8 inhibition + 0.8215 82.15%
CYP inhibitory promiscuity + 0.6880 68.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5260 52.60%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.6937 69.37%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6717 67.17%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8006 80.06%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6182 61.82%
Acute Oral Toxicity (c) III 0.5858 58.58%
Estrogen receptor binding + 0.7631 76.31%
Androgen receptor binding + 0.7021 70.21%
Thyroid receptor binding + 0.6325 63.25%
Glucocorticoid receptor binding + 0.7855 78.55%
Aromatase binding + 0.6382 63.82%
PPAR gamma + 0.7325 73.25%
Honey bee toxicity - 0.6686 66.86%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9706 97.06%

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
CHEMBL2996 Q05655 Protein kinase C delta 98.38% 97.79%
CHEMBL1951 P21397 Monoamine oxidase A 98.31% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.83% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.46% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.40% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.37% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.59% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.06% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.79% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.79% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.84% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 86.42% 89.63%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.85% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.82% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.59% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.56% 94.80%
CHEMBL221 P23219 Cyclooxygenase-1 84.55% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.83% 94.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.83% 96.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.61% 96.47%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.54% 83.00%
CHEMBL2535 P11166 Glucose transporter 81.46% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.90% 99.17%

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.
Euphorbia myrsinites

Cross-Links

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PubChem 163189822
LOTUS LTS0014079
wikiData Q105172879