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CID 139587021

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 a4cfd01c-65db-4873-b132-f992a3a92d95
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[(3R,6S,9R,16S,17S,20R,23S)-7-hydroxy-20-[(1S)-1-hydroxyethyl]-4,6-dimethyl-3-(2-methylpropyl)-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H80N8O14/c1-14-27(6)38(59)29(8)24-30(9)40-28(7)19-20-49(68,71-40)48(12,67)47(66)53-37-39(26(4)5)70-46(65)36(32(11)58)52-41(60)33-17-15-21-50-55(33)43(62)35(23-25(2)3)54(13)42(61)31(10)57(69)44(63)34-18-16-22-51-56(34)45(37)64/h14,24-26,28-29,31-37,39-40,50-51,58,67-69H,15-23H2,1-13H3,(H,52,60)(H,53,66)/b27-14+,30-24+/t28-,29-,31-,32-,33-,34+,35+,36+,37-,39-,40-,48?,49+/m0/s1
InChI Key ZCOGOLWVGFYHME-SYXSLRGBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80N8O14
Molecular Weight 1005.20 g/mol
Exact Mass 1004.57939926 g/mol
Topological Polar Surface Area (TPSA) 297.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139587021

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7039 70.39%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.3945 39.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8180 81.80%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9300 93.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9044 90.44%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8567 85.67%
CYP3A4 substrate + 0.7472 74.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8811 88.11%
CYP3A4 inhibition - 0.8766 87.66%
CYP2C9 inhibition - 0.7406 74.06%
CYP2C19 inhibition - 0.7260 72.60%
CYP2D6 inhibition - 0.8940 89.40%
CYP1A2 inhibition - 0.7951 79.51%
CYP2C8 inhibition + 0.7644 76.44%
CYP inhibitory promiscuity - 0.9726 97.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.4470 44.70%
Eye corrosion - 0.9796 97.96%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7482 74.82%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3646 36.46%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6199 61.99%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5809 58.09%
Acute Oral Toxicity (c) III 0.5969 59.69%
Estrogen receptor binding + 0.7975 79.75%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding + 0.6523 65.23%
Glucocorticoid receptor binding + 0.7342 73.42%
Aromatase binding + 0.6321 63.21%
PPAR gamma + 0.8046 80.46%
Honey bee toxicity - 0.6782 67.82%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7454 74.54%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.52% 97.25%
CHEMBL2581 P07339 Cathepsin D 99.06% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.84% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.21% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 97.95% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.86% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.46% 94.45%
CHEMBL332 P03956 Matrix metalloproteinase-1 96.38% 94.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.53% 96.61%
CHEMBL2413 P32246 C-C chemokine receptor type 1 94.77% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.33% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.30% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.13% 97.09%
CHEMBL3384 Q16512 Protein kinase N1 92.97% 80.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.36% 96.47%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.16% 92.12%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.76% 91.03%
CHEMBL255 P29275 Adenosine A2b receptor 91.75% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.67% 97.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.46% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.38% 93.56%
CHEMBL4072 P07858 Cathepsin B 90.51% 93.67%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.05% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.19% 93.00%
CHEMBL3524 P56524 Histone deacetylase 4 89.12% 92.97%
CHEMBL4073 P09237 Matrix metalloproteinase 7 88.46% 97.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.41% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.97% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.82% 95.50%
CHEMBL1902 P62942 FK506-binding protein 1A 87.41% 97.05%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.88% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.74% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.70% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.41% 96.90%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.89% 92.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.59% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.15% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.01% 99.23%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 83.78% 93.85%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.64% 97.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.87% 95.56%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.58% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.44% 94.75%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.04% 99.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.87% 99.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.82% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 81.67% 91.19%
CHEMBL325 Q13547 Histone deacetylase 1 81.43% 95.92%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.37% 96.37%
CHEMBL299 P17252 Protein kinase C alpha 81.05% 98.03%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.56% 97.86%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.31% 97.33%

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 139587021
LOTUS LTS0067196
wikiData Q77519714