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2-[(9Z)-15,24-bis(2-aminoethyl)-18-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxy-ethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid

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 e7cff2a8-0c04-43d1-801b-a2819505678e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(9Z)-15,24-bis(2-aminoethyl)-18-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
SMILES (Canonical) CCCCCCCCCCC(C(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(=O)O)CCCN)CCN)C(C)O)C(C(=O)O)O)C(CCl)O)O)O
SMILES (Isomeric) CCCCCCCCCCC(C(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)/C(=C/C)/NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(=O)O)CCCN)CCN)C(C)O)C(C(=O)O)O)C(CCl)O)O)O
InChI InChI=1S/C50H85ClN12O20/c1-4-6-7-8-9-10-11-12-15-32(65)33(66)22-35(68)55-31-24-83-50(82)38(34(67)23-51)62-48(79)39(40(71)49(80)81)63-41(72)26(5-2)56-47(78)37(25(3)64)61-44(75)29(17-20-54)58-42(73)27(14-13-18-52)57-45(76)30(21-36(69)70)60-43(74)28(16-19-53)59-46(31)77/h5,25,27-34,37-40,64-67,71H,4,6-24,52-54H2,1-3H3,(H,55,68)(H,56,78)(H,57,76)(H,58,73)(H,59,77)(H,60,74)(H,61,75)(H,62,79)(H,63,72)(H,69,70)(H,80,81)/b26-5-
InChI Key XQXWAYYRNGIVKZ-PLYROHNOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H85ClN12O20
Molecular Weight 1209.70 g/mol
Exact Mass 1208.5691608 g/mol
Topological Polar Surface Area (TPSA) 542.00 Ų
XlogP -6.70
Atomic LogP (AlogP) -6.58
H-Bond Acceptor 21
H-Bond Donor 19
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(9Z)-15,24-bis(2-aminoethyl)-18-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxy-ethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5774 57.74%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4866 48.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8273 82.73%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9035 90.35%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.8489 84.89%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 0.8013 80.13%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.7329 73.29%
CYP2C9 inhibition - 0.8833 88.33%
CYP2C19 inhibition - 0.8609 86.09%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.6800 68.00%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5061 50.61%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7526 75.26%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6597 65.97%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.8401 84.01%
Acute Oral Toxicity (c) III 0.6593 65.93%
Estrogen receptor binding + 0.7229 72.29%
Androgen receptor binding + 0.7091 70.91%
Thyroid receptor binding - 0.4939 49.39%
Glucocorticoid receptor binding + 0.5902 59.02%
Aromatase binding + 0.6710 67.10%
PPAR gamma + 0.7186 71.86%
Honey bee toxicity - 0.7682 76.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5308 53.08%
Fish aquatic toxicity + 0.6775 67.75%

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 99.66% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.48% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 97.80% 96.47%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 96.69% 96.11%
CHEMBL230 P35354 Cyclooxygenase-2 96.31% 89.63%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 95.24% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.14% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.09% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 94.74% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 94.35% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.33% 92.86%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.29% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.01% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.40% 95.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.04% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.06% 96.90%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 92.06% 92.32%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.74% 92.88%
CHEMBL3837 P07711 Cathepsin L 91.61% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 90.36% 95.20%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.24% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.03% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.58% 94.66%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.28% 94.80%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.85% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 87.00% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.49% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.42% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.96% 93.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.65% 96.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 84.18% 94.55%
CHEMBL4581 P52732 Kinesin-like protein 1 84.11% 93.18%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.57% 89.50%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.95% 91.38%
CHEMBL2514 O95665 Neurotensin receptor 2 82.94% 100.00%
CHEMBL236 P41143 Delta opioid receptor 82.00% 99.35%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.14% 98.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.20% 88.42%

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 6475751
LOTUS LTS0013830
wikiData Q105340210