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(15-Hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl) 1-(cyclohexanecarbonylamino)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 951469d1-2f1b-427a-99b4-7f73b63fb396
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl) 1-(cyclohexanecarbonylamino)cyclopropane-1-carboxylate
SMILES (Canonical) CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=O)C=C(C2=O)CCC=C(C1O)C)OC)OC(=O)C3(CC3)NC(=O)C4CCCCC4
SMILES (Isomeric) CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=O)C=C(C2=O)CCC=C(C1O)C)OC)OC(=O)C3(CC3)NC(=O)C4CCCCC4
InChI InChI=1S/C37H48N2O8/c1-24-13-12-16-27-21-28(40)22-30(34(27)43)38-32(41)23-29(46-3)17-10-5-4-6-11-18-31(25(2)33(24)42)47-36(45)37(19-20-37)39-35(44)26-14-8-7-9-15-26/h4-6,10-11,13,17,21-22,25-26,29,31,33,42H,7-9,12,14-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)
InChI Key XIINXLCERXPPLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48N2O8
Molecular Weight 648.80 g/mol
Exact Mass 648.34106649 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.41
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (15-Hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl) 1-(cyclohexanecarbonylamino)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 + 0.8966 89.66%
Caco-2 - 0.8382 83.82%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7681 76.81%
OATP2B1 inhibitior + 0.5738 57.38%
OATP1B1 inhibitior + 0.8268 82.68%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7072 70.72%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.8134 81.34%
P-glycoprotein substrate + 0.7456 74.56%
CYP3A4 substrate + 0.7333 73.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.9050 90.50%
CYP2C9 inhibition - 0.7802 78.02%
CYP2C19 inhibition - 0.7688 76.88%
CYP2D6 inhibition - 0.9215 92.15%
CYP1A2 inhibition - 0.8258 82.58%
CYP2C8 inhibition + 0.7620 76.20%
CYP inhibitory promiscuity - 0.7926 79.26%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5368 53.68%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.7333 73.33%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7648 76.48%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5420 54.20%
skin sensitisation - 0.8584 85.84%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6314 63.14%
Acute Oral Toxicity (c) III 0.5252 52.52%
Estrogen receptor binding + 0.8404 84.04%
Androgen receptor binding + 0.8147 81.47%
Thyroid receptor binding + 0.5261 52.61%
Glucocorticoid receptor binding + 0.8136 81.36%
Aromatase binding + 0.5797 57.97%
PPAR gamma + 0.7169 71.69%
Honey bee toxicity - 0.7202 72.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8671 86.71%

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 97.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.69% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.72% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.55% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.79% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.78% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 90.34% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.61% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.44% 99.23%
CHEMBL3242 O43570 Carbonic anhydrase XII 86.03% 97.37%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.91% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.88% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.82% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.37% 93.04%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.61% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.34% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.03% 82.69%
CHEMBL1871 P10275 Androgen Receptor 82.86% 96.43%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.73% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.09% 94.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.88% 95.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.71% 95.71%
CHEMBL2535 P11166 Glucose transporter 80.84% 98.75%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.65% 99.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.50% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.34% 86.33%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.34% 95.27%

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.
There are no matching plants.

Cross-Links

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PubChem 73989151
LOTUS LTS0142122
wikiData Q104201015