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Homodolastatin 3

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 639056e8-07d7-4a4e-8d08-9223fd1bc3a1
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-[(11S,17S,20S,23S)-11-butan-2-yl-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42N8O6S2/c1-5-16(4)24-30(44)38-10-6-7-21(38)28(43)35-18(11-15(2)3)26(41)34-17(8-9-22(31)39)29-36-19(14-46-29)25(40)32-12-23-33-20(13-45-23)27(42)37-24/h13-18,21,24H,5-12H2,1-4H3,(H2,31,39)(H,32,40)(H,34,41)(H,35,43)(H,37,42)/t16?,17-,18-,21-,24-/m0/s1
InChI Key MQRGSRJNNVRQHQ-UNKLHJSVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42N8O6S2
Molecular Weight 674.80 g/mol
Exact Mass 674.26687344 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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DTXSID301046589
3-((11S,17S,20S,23S)-11-butan-2-yl-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo(22.2.1.15,8.013,17)octacosa-1(26),5(28),7,24(27)-tetraen-23-yl)propanamide
3-[(11S,17S,20S,23S)-11-butan-2-yl-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
RefChem:146724
DTXCID601528413
261373-24-4
3-((11S,17S,20S,23S)-11-((2S)-butan-2-yl)-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo(22.2.1.15,8.013,17)octacosa-1(26),5(28),7,24(27)-tetraen-23-yl)propanamide
CHEMBL506231
CHEBI:224515

2D Structure

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2D Structure of Homodolastatin 3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8352 83.52%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5356 53.56%
OATP2B1 inhibitior + 0.5666 56.66%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.7623 76.23%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9149 91.49%
P-glycoprotein inhibitior + 0.7767 77.67%
P-glycoprotein substrate + 0.8331 83.31%
CYP3A4 substrate + 0.6625 66.25%
CYP2C9 substrate + 0.6171 61.71%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8436 84.36%
CYP2C9 inhibition - 0.8159 81.59%
CYP2C19 inhibition - 0.6621 66.21%
CYP2D6 inhibition - 0.9104 91.04%
CYP1A2 inhibition - 0.8098 80.98%
CYP2C8 inhibition + 0.6038 60.38%
CYP inhibitory promiscuity - 0.9447 94.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6034 60.34%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9349 93.49%
Skin irritation - 0.7687 76.87%
Skin corrosion - 0.9082 90.82%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4636 46.36%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5158 51.58%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7533 75.33%
Acute Oral Toxicity (c) III 0.6236 62.36%
Estrogen receptor binding + 0.7579 75.79%
Androgen receptor binding + 0.6261 62.61%
Thyroid receptor binding + 0.6038 60.38%
Glucocorticoid receptor binding + 0.5937 59.37%
Aromatase binding + 0.6705 67.05%
PPAR gamma + 0.6522 65.22%
Honey bee toxicity - 0.8229 82.29%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7063 70.63%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.37% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.54% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.50% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.71% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.14% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.13% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.22% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.92% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 91.63% 94.75%
CHEMBL2443 P49862 Kallikrein 7 91.46% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.42% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.65% 99.23%
CHEMBL3384 Q16512 Protein kinase N1 89.90% 80.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.90% 98.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.87% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.61% 91.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.36% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.86% 97.53%
CHEMBL226 P30542 Adenosine A1 receptor 86.70% 95.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.81% 97.64%
CHEMBL4071 P08311 Cathepsin G 85.70% 94.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.65% 95.56%
CHEMBL3691 Q13822 Autotaxin 85.63% 96.39%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.95% 98.05%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.95% 83.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.06% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.01% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.76% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 81.01% 92.97%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.70% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.57% 95.00%

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 44575197
LOTUS LTS0159830
wikiData Q77509096