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N-[6-(2-amino-2-oxoethyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

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 08125292-8aef-4d9c-9856-3fdab507d45a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[6-(2-amino-2-oxoethyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H78N10O11/c1-8-24(3)33-38(59)51-34(25(4)9-2)39(60)53-35(27(6)54)40(61)49-30(23-31(44)56)37(58)48-26(5)42(63)64-28(7)36(41(62)52-33)50-32(57)22-29(55)20-18-16-14-12-10-11-13-15-17-19-21-47-43(45)46/h24-30,33-36,54-55H,8-23H2,1-7H3,(H2,44,56)(H,48,58)(H,49,61)(H,50,57)(H,51,59)(H,52,62)(H,53,60)(H4,45,46,47)
InChI Key OVCBAIDIGSSWQK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H78N10O11
Molecular Weight 911.10 g/mol
Exact Mass 910.58515334 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP 3.00
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6-(2-amino-2-oxoethyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6299 62.99%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5650 56.50%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9471 94.71%
P-glycoprotein inhibitior + 0.7384 73.84%
P-glycoprotein substrate + 0.8500 85.00%
CYP3A4 substrate + 0.6685 66.85%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.9470 94.70%
CYP2C9 inhibition - 0.9042 90.42%
CYP2C19 inhibition - 0.8889 88.89%
CYP2D6 inhibition - 0.9165 91.65%
CYP1A2 inhibition - 0.9022 90.22%
CYP2C8 inhibition + 0.4781 47.81%
CYP inhibitory promiscuity - 0.9954 99.54%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6090 60.90%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7710 77.10%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4110 41.10%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8334 83.34%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.8001 80.01%
Acute Oral Toxicity (c) III 0.6050 60.50%
Estrogen receptor binding + 0.8031 80.31%
Androgen receptor binding + 0.6469 64.69%
Thyroid receptor binding + 0.5337 53.37%
Glucocorticoid receptor binding + 0.6119 61.19%
Aromatase binding + 0.6889 68.89%
PPAR gamma + 0.7150 71.50%
Honey bee toxicity - 0.7772 77.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5238 52.38%
Fish aquatic toxicity - 0.5844 58.44%

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 97.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.19% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.94% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.86% 99.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.74% 94.66%
CHEMBL3837 P07711 Cathepsin L 90.55% 96.61%
CHEMBL255 P29275 Adenosine A2b receptor 89.45% 98.59%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.05% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.15% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.07% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.67% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.52% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 85.02% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.66% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.95% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.41% 95.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.35% 96.11%
CHEMBL1949 P62937 Cyclophilin A 82.58% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.15% 89.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.76% 90.08%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.96% 95.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.90% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.62% 83.10%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.57% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.33% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74025906
LOTUS LTS0010384
wikiData Q104193785