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[(8Z,10Z,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl] 1-(cyclohexene-1-carbonylamino)cyclopropane-1-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 3abfe3b7-0993-4a57-a2cf-ab42a928a61a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(8Z,10Z,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl] 1-(cyclohexene-1-carbonylamino)cyclopropane-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H49N3O8S/c1-24-13-12-17-28-35(46)29(22-30-36(28)51-23-33(44)41-30)40-32(43)21-27(49-3)16-10-5-4-6-11-18-31(25(2)34(24)45)50-38(48)39(19-20-39)42-37(47)26-14-8-7-9-15-26/h4-6,10-11,13-14,16,22,25,27,31,34,45-46H,7-9,12,15,17-21,23H2,1-3H3,(H,40,43)(H,41,44)(H,42,47)/b5-4-,11-6-,16-10?,24-13-
InChI Key YIMYDHUFVYSTEY-VCNTWYPCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H49N3O8S
Molecular Weight 719.90 g/mol
Exact Mass 719.32403670 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.79
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(8Z,10Z,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl] 1-(cyclohexene-1-carbonylamino)cyclopropane-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7553 75.53%
Caco-2 - 0.8532 85.32%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5958 59.58%
OATP2B1 inhibitior + 0.5721 57.21%
OATP1B1 inhibitior + 0.8098 80.98%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.8446 84.46%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9906 99.06%
P-glycoprotein inhibitior + 0.7890 78.90%
P-glycoprotein substrate + 0.7613 76.13%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8610 86.10%
CYP3A4 inhibition - 0.8794 87.94%
CYP2C9 inhibition - 0.6844 68.44%
CYP2C19 inhibition - 0.6460 64.60%
CYP2D6 inhibition - 0.8982 89.82%
CYP1A2 inhibition - 0.7169 71.69%
CYP2C8 inhibition + 0.7839 78.39%
CYP inhibitory promiscuity - 0.8364 83.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5925 59.25%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.7601 76.01%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4380 43.80%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5804 58.04%
skin sensitisation - 0.8391 83.91%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8871 88.71%
Acute Oral Toxicity (c) III 0.5714 57.14%
Estrogen receptor binding + 0.8834 88.34%
Androgen receptor binding + 0.8171 81.71%
Thyroid receptor binding + 0.5477 54.77%
Glucocorticoid receptor binding + 0.7968 79.68%
Aromatase binding + 0.6227 62.27%
PPAR gamma + 0.7301 73.01%
Honey bee toxicity - 0.6712 67.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9787 97.87%

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 99.19% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.68% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 94.88% 97.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.64% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 91.96% 94.75%
CHEMBL4208 P20618 Proteasome component C5 91.07% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.92% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.30% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.94% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.00% 95.89%
CHEMBL2535 P11166 Glucose transporter 88.11% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.17% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 85.88% 91.19%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.15% 91.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.87% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.09% 89.34%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.67% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.42% 96.77%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.42% 99.15%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.81% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.06% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.79% 85.14%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.38% 85.00%

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 139585991
LOTUS LTS0105535
wikiData Q105348912