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

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 2b518d79-8b3d-4f57-bb1f-6678501f81ae
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[6-(2-amino-2-oxoethyl)-12-butan-2-yl-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-17-(diaminomethylideneamino)-3-hydroxyheptadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H82N10O11/c1-8-27(4)36-41(62)55-37(29(6)56)42(63)52-33(25-34(46)58)39(60)50-28(5)44(65)66-30(7)38(43(64)51-32(23-26(2)3)40(61)54-36)53-35(59)24-31(57)21-19-17-15-13-11-9-10-12-14-16-18-20-22-49-45(47)48/h26-33,36-38,56-57H,8-25H2,1-7H3,(H2,46,58)(H,50,60)(H,51,64)(H,52,63)(H,53,59)(H,54,61)(H,55,62)(H4,47,48,49)
InChI Key PFOSRPXICLQBQM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H82N10O11
Molecular Weight 939.20 g/mol
Exact Mass 938.61645347 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 25

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-butan-2-yl-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-17-(diaminomethylideneamino)-3-hydroxyheptadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5125 51.25%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5790 57.90%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8175 81.75%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9061 90.61%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate + 0.8673 86.73%
CYP3A4 substrate + 0.6830 68.30%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.9389 93.89%
CYP2C9 inhibition - 0.8994 89.94%
CYP2C19 inhibition - 0.8748 87.48%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition + 0.5513 55.13%
CYP inhibitory promiscuity - 0.9946 99.46%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6085 60.85%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.7710 77.10%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4610 46.10%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7982 79.82%
Acute Oral Toxicity (c) III 0.6109 61.09%
Estrogen receptor binding + 0.7963 79.63%
Androgen receptor binding + 0.6387 63.87%
Thyroid receptor binding + 0.5197 51.97%
Glucocorticoid receptor binding + 0.6111 61.11%
Aromatase binding + 0.6991 69.91%
PPAR gamma + 0.7419 74.19%
Honey bee toxicity - 0.7438 74.38%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5038 50.38%
Fish aquatic toxicity - 0.4820 48.20%

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 97.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.32% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.28% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.94% 96.47%
CHEMBL3837 P07711 Cathepsin L 95.50% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.57% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.87% 99.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.41% 94.66%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.29% 97.29%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.22% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.80% 90.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 88.78% 96.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.48% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.91% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.90% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 86.29% 94.73%
CHEMBL1949 P62937 Cyclophilin A 85.78% 98.57%
CHEMBL1937 Q92769 Histone deacetylase 2 85.48% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.17% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 84.80% 98.59%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.24% 83.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.32% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.08% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.39% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.35% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.96% 90.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.48% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.44% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.09% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.24% 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 163059006
LOTUS LTS0245641
wikiData Q104194603