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CID 139584924

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 c3a38ff3-66c5-4b3b-acaa-daaed2742e6d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[28-[carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid
SMILES (Canonical) CCCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)N2CCC(C2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCC(C3C(=O)NC(C(=O)O1)C(C(=O)O)O)O)CO)C(C(=O)O)O)CCCN=C(N)N)O)C)C(C)O
SMILES (Isomeric) CCCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)N2CCC(C2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCC(C3C(=O)NC(C(=O)O1)C(C(=O)O)O)O)CO)C(C(=O)O)O)CCCN=C(N)N)O)C)C(C)O
InChI InChI=1S/C50H83N11O20/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-23-32(66)57-33(26(3)63)41(70)54-25(2)45(74)60-21-18-30(64)36(60)43(72)55-28(17-15-20-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(24-62)46(75)61-22-19-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h25-31,33-39,62-65,67-68H,4-24H2,1-3H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)
InChI Key SFQAAZYFEPVWTC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H83N11O20
Molecular Weight 1158.30 g/mol
Exact Mass 1157.58158408 g/mol
Topological Polar Surface Area (TPSA) 502.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -5.83
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139584924

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4582 45.82%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.6114 61.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8158 81.58%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8619 86.19%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8669 86.69%
CYP3A4 substrate + 0.6982 69.82%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8379 83.79%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8934 89.34%
CYP2C19 inhibition - 0.8819 88.19%
CYP2D6 inhibition - 0.8972 89.72%
CYP1A2 inhibition - 0.8801 88.01%
CYP2C8 inhibition + 0.5863 58.63%
CYP inhibitory promiscuity - 0.9943 99.43%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5586 55.86%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7631 76.31%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3677 36.77%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8399 83.99%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6939 69.39%
Acute Oral Toxicity (c) III 0.5864 58.64%
Estrogen receptor binding + 0.7465 74.65%
Androgen receptor binding + 0.7237 72.37%
Thyroid receptor binding + 0.5736 57.36%
Glucocorticoid receptor binding + 0.6404 64.04%
Aromatase binding + 0.6602 66.02%
PPAR gamma + 0.7342 73.42%
Honey bee toxicity - 0.8086 80.86%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5156 51.56%
Fish aquatic toxicity - 0.5793 57.93%

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 99.51% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.34% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.35% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 94.08% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.82% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.65% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.77% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.32% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.14% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.44% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.66% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.51% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.44% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.25% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.09% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.50% 97.29%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.48% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.35% 96.47%
CHEMBL1902 P62942 FK506-binding protein 1A 87.32% 97.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.46% 92.88%
CHEMBL2443 P49862 Kallikrein 7 86.38% 94.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.46% 91.81%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.11% 99.23%
CHEMBL4581 P52732 Kinesin-like protein 1 85.08% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 85.04% 97.79%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.59% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.02% 86.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.58% 94.66%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.05% 93.03%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.99% 96.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.78% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.77% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.70% 85.14%
CHEMBL3384 Q16512 Protein kinase N1 80.56% 80.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.36% 92.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.29% 96.90%
CHEMBL220 P22303 Acetylcholinesterase 80.28% 94.45%
CHEMBL1949 P62937 Cyclophilin A 80.03% 98.57%

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 139584924
LOTUS LTS0004885
wikiData Q77378165