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2-[18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxyhexadecanoylamino)-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

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 e5f9af2e-82c9-4ef4-9471-aba436e6914a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxyhexadecanoylamino)-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) CCCCCCCCCCCCC(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)CCCCN)CCN)C(C)O)C(C(=O)O)O)C(CCl)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCC(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)CCCCN)CCN)C(C)O)C(C(=O)O)O)C(CCl)O)O)O
InChI InChI=1S/C53H91ClN12O20/c1-4-6-7-8-9-10-11-12-13-14-18-35(68)36(69)25-38(71)58-34-27-86-53(85)41(37(70)26-54)65-51(82)42(43(74)52(83)84)66-44(75)29(5-2)59-50(81)40(28(3)67)64-47(78)32(20-23-57)61-45(76)30(17-15-16-21-55)60-48(79)33(24-39(72)73)63-46(77)31(19-22-56)62-49(34)80/h5,28,30-37,40-43,67-70,74H,4,6-27,55-57H2,1-3H3,(H,58,71)(H,59,81)(H,60,79)(H,61,76)(H,62,80)(H,63,77)(H,64,78)(H,65,82)(H,66,75)(H,72,73)(H,83,84)
InChI Key AWTIXUKUGKVRHD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H91ClN12O20
Molecular Weight 1251.80 g/mol
Exact Mass 1250.6161110 g/mol
Topological Polar Surface Area (TPSA) 542.00 Ų
XlogP -5.30
Atomic LogP (AlogP) -5.41
H-Bond Acceptor 21
H-Bond Donor 19
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxyhexadecanoylamino)-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

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 - 0.8593 85.93%
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 + 0.8272 82.72%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9152 91.52%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8522 85.22%
CYP3A4 substrate + 0.7228 72.28%
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 + 0.6736 67.36%
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 - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6683 66.83%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.8754 87.54%
Acute Oral Toxicity (c) III 0.6593 65.93%
Estrogen receptor binding + 0.7066 70.66%
Androgen receptor binding + 0.7114 71.14%
Thyroid receptor binding + 0.5319 53.19%
Glucocorticoid receptor binding + 0.6131 61.31%
Aromatase binding + 0.6694 66.94%
PPAR gamma + 0.7195 71.95%
Honey bee toxicity - 0.7636 76.36%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.41% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.40% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 97.80% 96.47%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 97.15% 96.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 96.00% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.26% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 94.97% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.94% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.55% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 93.26% 92.32%
CHEMBL230 P35354 Cyclooxygenase-2 93.09% 89.63%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.00% 96.90%
CHEMBL221 P23219 Cyclooxygenase-1 92.81% 90.17%
CHEMBL3837 P07711 Cathepsin L 92.75% 96.61%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.49% 89.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.24% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.18% 92.88%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.95% 95.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.47% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.17% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.80% 95.56%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 89.45% 95.20%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.38% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 86.88% 93.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.80% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.78% 94.66%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.49% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.30% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.68% 93.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.64% 91.38%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.20% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.97% 97.79%
CHEMBL2514 O95665 Neurotensin receptor 2 84.88% 100.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 83.57% 94.55%
CHEMBL1801 P00747 Plasminogen 83.57% 92.44%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.90% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.63% 97.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.44% 94.80%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.86% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.13% 91.19%

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 76392623
LOTUS LTS0187968
wikiData Q103816505