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Diheteropeptin

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 3adb3ca7-5660-49c1-a9a1-64c2be8acf7d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,12R)-3-benzyl-9-[(6R,7R)-6,7-dihydroxyoctyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42N4O6/c1-18(33)23(34)15-9-5-8-13-20-24(35)31-28(2,3)27(38)30-21(17-19-11-6-4-7-12-19)26(37)32-16-10-14-22(32)25(36)29-20/h4,6-7,11-12,18,20-23,33-34H,5,8-10,13-17H2,1-3H3,(H,29,36)(H,30,38)(H,31,35)/t18-,20+,21+,22-,23-/m1/s1
InChI Key NAOMMKDKLCMCHA-YDXQKAQTSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42N4O6
Molecular Weight 530.70 g/mol
Exact Mass 530.31043507 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 0.79
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Diheteropeptin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8119 81.19%
Caco-2 - 0.8559 85.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7114 71.14%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8827 88.27%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5812 58.12%
P-glycoprotein inhibitior + 0.7087 70.87%
P-glycoprotein substrate + 0.7898 78.98%
CYP3A4 substrate + 0.6751 67.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7727 77.27%
CYP3A4 inhibition - 0.7010 70.10%
CYP2C9 inhibition - 0.8438 84.38%
CYP2C19 inhibition - 0.8234 82.34%
CYP2D6 inhibition - 0.8995 89.95%
CYP1A2 inhibition - 0.9621 96.21%
CYP2C8 inhibition - 0.5697 56.97%
CYP inhibitory promiscuity - 0.9271 92.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6623 66.23%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9691 96.91%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis - 0.7198 71.98%
Human Ether-a-go-go-Related Gene inhibition + 0.7548 75.48%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5199 51.99%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5079 50.79%
Acute Oral Toxicity (c) III 0.6577 65.77%
Estrogen receptor binding + 0.6700 67.00%
Androgen receptor binding + 0.6034 60.34%
Thyroid receptor binding - 0.5147 51.47%
Glucocorticoid receptor binding + 0.6294 62.94%
Aromatase binding - 0.5682 56.82%
PPAR gamma + 0.5879 58.79%
Honey bee toxicity - 0.8405 84.05%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7699 76.99%

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 99.78% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 99.48% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.12% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.65% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.21% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.43% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.18% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 94.08% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.77% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.15% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.91% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.90% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 92.23% 97.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.18% 96.47%
CHEMBL325 Q13547 Histone deacetylase 1 91.97% 95.92%
CHEMBL4040 P28482 MAP kinase ERK2 91.90% 83.82%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.42% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.69% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.22% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.71% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.22% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 85.16% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.06% 88.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.33% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.28% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.96% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.52% 93.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.28% 95.89%
CHEMBL4616 Q92847 Ghrelin receptor 80.14% 92.00%

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 10530262
LOTUS LTS0117130
wikiData Q77490313