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Trienomycin H

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 57813a44-4964-4143-a4cb-4264d33cffdd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(5R,6E,8E,10E,13S,14R,15R,16Z)-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] (2S)-2-acetamidopropanoate
SMILES (Canonical) CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=CC(=C2)CCC=C(C1O)C)O)OC)OC(=O)C(C)NC(=O)C
SMILES (Isomeric) C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=CC(=C2)CC/C=C(\[C@@H]1O)/C)O)OC)OC(=O)[C@H](C)NC(=O)C
InChI InChI=1S/C31H42N2O7/c1-20-12-11-13-24-16-25(18-26(35)17-24)33-29(36)19-27(39-5)14-9-7-6-8-10-15-28(21(2)30(20)37)40-31(38)22(3)32-23(4)34/h6-10,12,14,16-18,21-22,27-28,30,35,37H,11,13,15,19H2,1-5H3,(H,32,34)(H,33,36)/b7-6+,10-8+,14-9+,20-12-/t21-,22-,27-,28-,30-/m0/s1
InChI Key XABMJNPASAJFSG-LVMMZXKTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42N2O7
Molecular Weight 554.70 g/mol
Exact Mass 554.29920168 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Trienomycin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8414 84.14%
Caco-2 - 0.7660 76.60%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6374 63.74%
OATP2B1 inhibitior - 0.7085 70.85%
OATP1B1 inhibitior + 0.8463 84.63%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.8632 86.32%
P-glycoprotein inhibitior + 0.8431 84.31%
P-glycoprotein substrate + 0.7500 75.00%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.8635 86.35%
CYP2C9 inhibition - 0.8135 81.35%
CYP2C19 inhibition - 0.8129 81.29%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.8243 82.43%
CYP2C8 inhibition + 0.6568 65.68%
CYP inhibitory promiscuity - 0.8657 86.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9337 93.37%
Carcinogenicity (trinary) Non-required 0.6046 60.46%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9550 95.50%
Skin irritation - 0.7945 79.45%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8383 83.83%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8930 89.30%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6201 62.01%
Acute Oral Toxicity (c) III 0.5985 59.85%
Estrogen receptor binding + 0.7095 70.95%
Androgen receptor binding + 0.7575 75.75%
Thyroid receptor binding + 0.5769 57.69%
Glucocorticoid receptor binding + 0.7720 77.20%
Aromatase binding - 0.5075 50.75%
PPAR gamma + 0.7167 71.67%
Honey bee toxicity - 0.6657 66.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.3815 38.15%

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 99.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.82% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.64% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.11% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.07% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.32% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 90.06% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.76% 90.71%
CHEMBL2535 P11166 Glucose transporter 88.67% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.91% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.46% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.21% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.14% 97.21%
CHEMBL1937 Q92769 Histone deacetylase 2 85.10% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.95% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.53% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.48% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.37% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.65% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.59% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 82.46% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.33% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.98% 90.08%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.07% 96.38%

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 139590688
LOTUS LTS0194226
wikiData Q105323803