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Desotamide B

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 f3d2ceb3-2371-43e4-a0e3-623bd781f7f8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(2S,8S,11S,14R,17S)-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H50N8O7/c1-17(2)11-23-31(46)40-24(12-18(3)4)33(48)42-29(19(5)6)34(49)41-26(14-27(35)43)30(45)37-16-28(44)38-25(32(47)39-23)13-20-15-36-22-10-8-7-9-21(20)22/h7-10,15,17-19,23-26,29,36H,11-14,16H2,1-6H3,(H2,35,43)(H,37,45)(H,38,44)(H,39,47)(H,40,46)(H,41,49)(H,42,48)/t23-,24+,25-,26-,29-/m0/s1
InChI Key CHWWXLHSWFFSCF-LEGRXYIASA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50N8O7
Molecular Weight 682.80 g/mol
Exact Mass 682.38024596 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 1.90
Atomic LogP (AlogP) -0.11
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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1620958-98-6
2-[(2S,8S,11S,14R,17S)-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CHEMBL3327051
2-[(2S,8S,11S,14R,17S)-8-(1H-indol-3-ylmethyl)-11,14-diisobutyl-17-isopropyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

2D Structure

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2D Structure of Desotamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9681 96.81%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4357 43.57%
OATP2B1 inhibitior + 0.5581 55.81%
OATP1B1 inhibitior + 0.9059 90.59%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.7858 78.58%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7836 78.36%
P-glycoprotein substrate + 0.8341 83.41%
CYP3A4 substrate + 0.6464 64.64%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.8244 82.44%
CYP3A4 inhibition - 0.9503 95.03%
CYP2C9 inhibition - 0.8458 84.58%
CYP2C19 inhibition - 0.8453 84.53%
CYP2D6 inhibition - 0.9455 94.55%
CYP1A2 inhibition - 0.8242 82.42%
CYP2C8 inhibition - 0.6253 62.53%
CYP inhibitory promiscuity - 0.8584 85.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6563 65.63%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.7981 79.81%
Skin corrosion - 0.9365 93.65%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7210 72.10%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6341 63.41%
skin sensitisation - 0.8800 88.00%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7370 73.70%
Acute Oral Toxicity (c) III 0.5934 59.34%
Estrogen receptor binding + 0.7604 76.04%
Androgen receptor binding + 0.6248 62.48%
Thyroid receptor binding + 0.5968 59.68%
Glucocorticoid receptor binding + 0.7060 70.60%
Aromatase binding + 0.6491 64.91%
PPAR gamma + 0.7826 78.26%
Honey bee toxicity - 0.8418 84.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.4669 46.69%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.87% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.88% 83.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.92% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.99% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.07% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.87% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.19% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.14% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.74% 97.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.55% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.32% 85.14%
CHEMBL4071 P08311 Cathepsin G 87.30% 94.64%
CHEMBL2535 P11166 Glucose transporter 86.34% 98.75%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 86.17% 99.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.04% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.96% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.97% 98.59%
CHEMBL1949 P62937 Cyclophilin A 84.84% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.12% 96.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.62% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.44% 97.25%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.84% 89.62%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.67% 81.14%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.42% 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 102584784
LOTUS LTS0230623
wikiData Q104959436