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Diathin D

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 0a87d49c-7693-409a-a045-3571bde1b7b2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,12S,18S,21S,24S)-18-benzyl-21-[(2S)-butan-2-yl]-12-(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4
InChI InChI=1S/C36H53N7O8/c1-5-22(4)30-34(49)39-24(18-23-11-7-6-8-12-23)31(46)37-19-29(45)38-26(20-44)32(47)40-25(17-21(2)3)35(50)43-16-10-14-28(43)36(51)42-15-9-13-27(42)33(48)41-30/h6-8,11-12,21-22,24-28,30,44H,5,9-10,13-20H2,1-4H3,(H,37,46)(H,38,45)(H,39,49)(H,40,47)(H,41,48)/t22-,24-,25-,26-,27-,28-,30-/m0/s1
InChI Key WDMPLDBBPHPZPY-DISOGWJASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H53N7O8
Molecular Weight 711.80 g/mol
Exact Mass 711.39556167 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 2.20
Atomic LogP (AlogP) -0.64
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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cyclo(Gly(1)-Ser(2)-Leu(3)-Pro(4)-Pro(5)-Ile(6)-Phe(7)-)

2D Structure

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2D Structure of Diathin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8898 88.98%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5729 57.29%
OATP2B1 inhibitior - 0.5779 57.79%
OATP1B1 inhibitior + 0.8705 87.05%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8699 86.99%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.8545 85.45%
CYP3A4 substrate + 0.6445 64.45%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.7997 79.97%
CYP3A4 inhibition - 0.9630 96.30%
CYP2C9 inhibition - 0.9354 93.54%
CYP2C19 inhibition - 0.9375 93.75%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.9516 95.16%
CYP2C8 inhibition + 0.4723 47.23%
CYP inhibitory promiscuity - 0.9869 98.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6659 66.59%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.7819 78.19%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6453 64.53%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5480 54.80%
skin sensitisation - 0.8877 88.77%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4729 47.29%
Acute Oral Toxicity (c) III 0.5761 57.61%
Estrogen receptor binding + 0.8020 80.20%
Androgen receptor binding + 0.6460 64.60%
Thyroid receptor binding + 0.5241 52.41%
Glucocorticoid receptor binding + 0.6148 61.48%
Aromatase binding + 0.6127 61.27%
PPAR gamma + 0.7364 73.64%
Honey bee toxicity - 0.8332 83.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.6745 67.45%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 97.33% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.95% 97.64%
CHEMBL4071 P08311 Cathepsin G 95.18% 94.64%
CHEMBL226 P30542 Adenosine A1 receptor 94.15% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.29% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.08% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.29% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.57% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.06% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.53% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.40% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.36% 97.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.30% 96.31%
CHEMBL221 P23219 Cyclooxygenase-1 88.91% 90.17%
CHEMBL2443 P49862 Kallikrein 7 88.22% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.10% 93.00%
CHEMBL4040 P28482 MAP kinase ERK2 87.58% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.45% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.53% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 85.58% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.70% 93.03%
CHEMBL4447 Q9Y337 Kallikrein 5 84.31% 87.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.21% 91.11%
CHEMBL3202 P48147 Prolyl endopeptidase 83.46% 90.65%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.00% 99.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.64% 90.93%
CHEMBL4616 Q92847 Ghrelin receptor 80.98% 92.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.44% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.10% 90.71%

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 44584358
NPASS NPC130309