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[(6Z,8E,10E,14S,15S,16E)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2S)-2-(cyclohexanecarbonylamino)propanoate

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 ecac62e0-e66b-4f93-a18f-61af61f08d27
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(6Z,8E,10E,14S,15S,16E)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2S)-2-(cyclohexanecarbonylamino)propanoate
SMILES (Canonical) CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=CC(=C2O)CCC=C(C1O)C)O)OC)OC(=O)C(C)NC(=O)C3CCCCC3
SMILES (Isomeric) C[C@H]1[C@@H](/C(=C/CCC2=C(C(=CC(=C2)O)NC(=O)CC(/C=C\C=C\C=C\CC1OC(=O)[C@H](C)NC(=O)C3CCCCC3)OC)O)/C)O
InChI InChI=1S/C36H50N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,39,41-42H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5+,12-7+,18-11-,23-14+/t24-,25+,29?,31?,33-/m1/s1
InChI Key VVJDHJZQBGWPEQ-HAXYRFCESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H50N2O8
Molecular Weight 638.80 g/mol
Exact Mass 638.35671656 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 8
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 [(6Z,8E,10E,14S,15S,16E)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2S)-2-(cyclohexanecarbonylamino)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8532 85.32%
Caco-2 - 0.8238 82.38%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7638 76.38%
OATP2B1 inhibitior - 0.5631 56.31%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.9108 91.08%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.8373 83.73%
P-glycoprotein inhibitior + 0.7682 76.82%
P-glycoprotein substrate + 0.7357 73.57%
CYP3A4 substrate + 0.7372 73.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.8002 80.02%
CYP2C9 inhibition - 0.7972 79.72%
CYP2C19 inhibition - 0.7840 78.40%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.7690 76.90%
CYP2C8 inhibition + 0.7383 73.83%
CYP inhibitory promiscuity - 0.9208 92.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9311 93.11%
Carcinogenicity (trinary) Non-required 0.6321 63.21%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.7864 78.64%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7747 77.47%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8629 86.29%
Acute Oral Toxicity (c) III 0.5881 58.81%
Estrogen receptor binding + 0.7839 78.39%
Androgen receptor binding + 0.7828 78.28%
Thyroid receptor binding + 0.5248 52.48%
Glucocorticoid receptor binding + 0.7706 77.06%
Aromatase binding - 0.4888 48.88%
PPAR gamma + 0.7117 71.17%
Honey bee toxicity - 0.7320 73.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9547 95.47%

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 99.08% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.84% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.65% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 97.93% 89.63%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.85% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.60% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.29% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.61% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.71% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.61% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.18% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 92.12% 91.19%
CHEMBL217 P14416 Dopamine D2 receptor 90.29% 95.62%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.13% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.75% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.16% 91.07%
CHEMBL2535 P11166 Glucose transporter 88.50% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.98% 99.15%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 86.28% 94.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.28% 96.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.68% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.20% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.95% 92.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.62% 96.38%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.26% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.13% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.92% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.53% 95.89%

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 133562616
LOTUS LTS0026195
wikiData Q105297689