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Cytotrienin A

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 e203b41a-92ab-4562-80d8-096efc67550d
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(5R,6E,8E,10E,13S,14R,15R,16Z)-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] 1-(cyclohexene-1-carbonylamino)cyclopropane-1-carboxylate
SMILES (Canonical) CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=CC(=C2O)CCC=C(C1O)C)O)OC)OC(=O)C3(CC3)NC(=O)C4=CCCCC4
SMILES (Isomeric) C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=CC(=C2O)CC/C=C(\[C@@H]1O)/C)O)OC)OC(=O)C3(CC3)NC(=O)C4=CCCCC4
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/h4-6,10-11,13-14,17,21-22,25,29,31,33,40,42-43H,7-9,12,15-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)/b5-4+,11-6+,17-10+,24-13-/t25-,29-,31-,33-/m0/s1
InChI Key HNVKTRONBDHSPT-QETCNUOWSA-N
Popularity 13 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) 154.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl 1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropanecarboxylate
CHEBI:65720
Q27134206
[(5R,6E,8E,10E,13S,14R,15R,16Z)-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] 1-(cyclohexene-1-carbonylamino)cyclopropane-1-carboxylate

2D Structure

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2D Structure of Cytotrienin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8168 81.68%
Caco-2 - 0.8472 84.72%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6716 67.16%
OATP2B1 inhibitior + 0.5744 57.44%
OATP1B1 inhibitior + 0.8117 81.17%
OATP1B3 inhibitior + 0.9210 92.10%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9647 96.47%
P-glycoprotein inhibitior + 0.7902 79.02%
P-glycoprotein substrate + 0.7498 74.98%
CYP3A4 substrate + 0.7368 73.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition - 0.9170 91.70%
CYP2C9 inhibition - 0.7263 72.63%
CYP2C19 inhibition - 0.7307 73.07%
CYP2D6 inhibition - 0.9068 90.68%
CYP1A2 inhibition - 0.7615 76.15%
CYP2C8 inhibition + 0.7883 78.83%
CYP inhibitory promiscuity - 0.8603 86.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8811 88.11%
Carcinogenicity (trinary) Non-required 0.6155 61.55%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9374 93.74%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7401 74.01%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5929 59.29%
skin sensitisation - 0.8609 86.09%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8892 88.92%
Acute Oral Toxicity (c) III 0.5403 54.03%
Estrogen receptor binding + 0.8381 83.81%
Androgen receptor binding + 0.8144 81.44%
Thyroid receptor binding - 0.4920 49.20%
Glucocorticoid receptor binding + 0.7874 78.74%
Aromatase binding + 0.5406 54.06%
PPAR gamma + 0.6875 68.75%
Honey bee toxicity - 0.6824 68.24%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9685 96.85%

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 99.20% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.72% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.79% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.40% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.07% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.44% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.23% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.41% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.81% 94.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.75% 94.00%
CHEMBL4208 P20618 Proteasome component C5 89.45% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.36% 93.03%
CHEMBL217 P14416 Dopamine D2 receptor 87.73% 95.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.19% 96.38%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.10% 91.71%
CHEMBL340 P08684 Cytochrome P450 3A4 85.70% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.59% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.22% 86.33%
CHEMBL4072 P07858 Cathepsin B 84.35% 93.67%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.77% 85.00%
CHEMBL2535 P11166 Glucose transporter 83.26% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.89% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 82.87% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.69% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.21% 96.00%
CHEMBL233 P35372 Mu opioid receptor 82.21% 97.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.86% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.88% 100.00%
CHEMBL3242 O43570 Carbonic anhydrase XII 80.28% 97.37%

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 11966097
LOTUS LTS0176970
wikiData Q27134206