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CID 23657138

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 a8c04e73-7e02-40f5-9a03-3d4548417fc9
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
SMILES (Canonical) CC=C1C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(CCC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(COS(=O)(=O)O)O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)OC
SMILES (Isomeric) C/C=C\1/C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CCC3=CC=C(C=C3)O)NC(=O)[C@H](C)NC(=O)[C@@H](COS(=O)(=O)O)O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)OC
InChI InChI=1S/C54H70N8O18S/c1-8-37-47(67)58-39-24-25-43(78-7)62(52(39)72)41(27-33-12-10-9-11-13-33)53(73)61(6)40(26-34-16-21-36(64)22-17-34)49(69)59-44(29(2)3)54(74)80-31(5)45(51(71)56-37)60-48(68)38(23-18-32-14-19-35(63)20-15-32)57-46(66)30(4)55-50(70)42(65)28-79-81(75,76)77/h8-17,19-22,29-31,38-45,63-65H,18,23-28H2,1-7H3,(H,55,70)(H,56,71)(H,57,66)(H,58,67)(H,59,69)(H,60,68)(H,75,76,77)/b37-8-/t30-,31+,38-,39-,40-,41-,42+,43+,44-,45-/m0/s1
InChI Key MSJHPEKZCVVYTI-VIXCIGPQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H70N8O18S
Molecular Weight 1151.20 g/mol
Exact Mass 1150.45287859 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP 2.60
Atomic LogP (AlogP) -0.45
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 18

Synonyms

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DTXSID101046583
RefChem:925077
sodium;((2R)-3-(((2S)-1-(((2S)-1-(((2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-5-((4-hydroxyphenyl)methyl)-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)amino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-hydroxy-3-oxopropyl) sulfate
DTXCID501528408
(2R)-3-(((2S)-1-(((2S)-1-(((2S,5S,8S,11R,12S,18S,21R,Z)-2-benzyl-15-ethylidene-5-(4-hydroxybenzyl)-8-isopropyl-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosan-12-yl)amino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-hydroxy-3-oxopropyl hydrogen sulfate
957130-99-3
CHEMBL1207357
CHEBI:208713
[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate
[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-Benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

2D Structure

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2D Structure of CID 23657138

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6031 60.31%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4519 45.19%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8077 80.77%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8997 89.97%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.8838 88.38%
CYP3A4 substrate + 0.7526 75.26%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.7509 75.09%
CYP2C9 inhibition - 0.7453 74.53%
CYP2C19 inhibition - 0.7226 72.26%
CYP2D6 inhibition - 0.8723 87.23%
CYP1A2 inhibition - 0.7552 75.52%
CYP2C8 inhibition + 0.7772 77.72%
CYP inhibitory promiscuity - 0.9132 91.32%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.5782 57.82%
Eye corrosion - 0.9779 97.79%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.7637 76.37%
Skin corrosion - 0.9126 91.26%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6746 67.46%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5471 54.71%
skin sensitisation - 0.8363 83.63%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.4735 47.35%
Acute Oral Toxicity (c) III 0.5886 58.86%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.7697 76.97%
Thyroid receptor binding + 0.6395 63.95%
Glucocorticoid receptor binding + 0.6767 67.67%
Aromatase binding + 0.6535 65.35%
PPAR gamma + 0.8109 81.09%
Honey bee toxicity - 0.6249 62.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9760 97.60%

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
CHEMBL2581 P07339 Cathepsin D 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.06% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.32% 95.56%
CHEMBL4072 P07858 Cathepsin B 97.26% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.88% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.36% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.36% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.23% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.83% 91.11%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 92.96% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 92.48% 89.67%
CHEMBL236 P41143 Delta opioid receptor 92.31% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.02% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.82% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.37% 99.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.78% 90.93%
CHEMBL1937 Q92769 Histone deacetylase 2 89.15% 94.75%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.13% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.80% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.59% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.39% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.38% 95.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.25% 94.66%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.13% 98.05%
CHEMBL340 P08684 Cytochrome P450 3A4 85.12% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.76% 89.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.49% 92.12%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.20% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 82.56% 92.97%
CHEMBL3837 P07711 Cathepsin L 82.42% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.36% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.14% 97.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.68% 92.88%
CHEMBL255 P29275 Adenosine A2b receptor 80.78% 98.59%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.72% 82.38%

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 23657138
LOTUS LTS0103892
wikiData Q104203161