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Trienomycin C

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 87055111-fcc0-482b-9d12-1ef8b5af1497
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(6E,8E,10Z,16E)-15,22-dihydroxy-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] 2-(2-methylbutanoylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48N2O7/c1-7-22(2)33(40)35-25(5)34(41)43-30-17-12-10-8-9-11-16-29(42-6)21-31(38)36-27-18-26(19-28(37)20-27)15-13-14-23(3)32(39)24(30)4/h8-12,14,16,18-20,22,24-25,29-30,32,37,39H,7,13,15,17,21H2,1-6H3,(H,35,40)(H,36,38)/b9-8+,12-10-,16-11+,23-14+
InChI Key UCWPFJPJRPFKOD-MXPCREJFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48N2O7
Molecular Weight 596.80 g/mol
Exact Mass 596.34615187 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.15
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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100662-00-8
[(6E,8E,10Z,16E)-15,22-dihydroxy-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] 2-(2-methylbutanoylamino)propanoate
100662-01-9
D-Alanine, N-(2-methyl-1-oxobutyl)-, 11-ester with 20,23-didehydro-20,23-dideoxo-20-hydroxyansatrienol A
D-Alanine, N-(3-methyl-1-oxobutyl)-, 11-ester with 20,23-didehydro-20,23-dideoxo-20-hydroxyansatrienol A

2D Structure

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2D Structure of Trienomycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9304 93.04%
Caco-2 - 0.7760 77.60%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5383 53.83%
OATP2B1 inhibitior - 0.5597 55.97%
OATP1B1 inhibitior + 0.8277 82.77%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9121 91.21%
P-glycoprotein inhibitior + 0.8339 83.39%
P-glycoprotein substrate + 0.7915 79.15%
CYP3A4 substrate + 0.7085 70.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.6501 65.01%
CYP2C9 inhibition - 0.7342 73.42%
CYP2C19 inhibition - 0.7128 71.28%
CYP2D6 inhibition - 0.9052 90.52%
CYP1A2 inhibition - 0.8084 80.84%
CYP2C8 inhibition + 0.7408 74.08%
CYP inhibitory promiscuity - 0.6956 69.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9111 91.11%
Carcinogenicity (trinary) Non-required 0.6139 61.39%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9454 94.54%
Skin irritation - 0.7904 79.04%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7085 70.85%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6478 64.78%
skin sensitisation - 0.8774 87.74%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8157 81.57%
Acute Oral Toxicity (c) III 0.6166 61.66%
Estrogen receptor binding + 0.7105 71.05%
Androgen receptor binding + 0.7779 77.79%
Thyroid receptor binding + 0.5654 56.54%
Glucocorticoid receptor binding + 0.7481 74.81%
Aromatase binding + 0.5273 52.73%
PPAR gamma + 0.7382 73.82%
Honey bee toxicity - 0.7054 70.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8501 85.01%

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
CHEMBL2581 P07339 Cathepsin D 99.47% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.20% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 94.43% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.71% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.92% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.59% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.82% 96.38%
CHEMBL2535 P11166 Glucose transporter 87.19% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.81% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.17% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 86.03% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.53% 99.15%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.11% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.09% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.04% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.24% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.81% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.58% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.11% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.60% 91.07%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.23% 90.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.20% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.06% 86.33%

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 6438880
LOTUS LTS0054715
wikiData Q105270201