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2-amino-N-[(8E,15Z)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-8-hydroxy-24-(1-hydroxyethyl)-12,21-bis(hydroxymethyl)-18-(1-hydroxy-2-methylpropyl)-9-(1H-indole-3-carbonyl)-2,5,11,14,17,20,23,26-octaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-8-en-27-yl]-3-methylpentanamide

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 0c0c7dd0-18e0-4be0-b066-27a5c08688c4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-N-[(8E,15Z)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-8-hydroxy-24-(1-hydroxyethyl)-12,21-bis(hydroxymethyl)-18-(1-hydroxy-2-methylpropyl)-9-(1H-indole-3-carbonyl)-2,5,11,14,17,20,23,26-octaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-8-en-27-yl]-3-methylpentanamide
SMILES (Canonical) CCC(C)C(C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CO)C(C(C)C)O)CO)C(=O)C2=CNC3=CC=CC=C32)O)CCCN)CC4=CC=CC=C4)C(C)C)N
SMILES (Isomeric) CCC(C)C(C(=O)NC1C(OC(=O)C(NC(=O)C(N/C(=C(\NC(=O)C(NC(=O)/C(=C/C)/NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CO)C(C(C)C)O)CO)/C(=O)C2=CNC3=CC=CC=C32)/O)CCCN)CC4=CC=CC=C4)C(C)C)N
InChI InChI=1S/C57H82N12O16/c1-9-29(7)40(59)52(79)69-44-47(28(5)6)85-57(84)37(23-31-17-12-11-13-18-31)63-49(76)36(21-16-22-58)62-55(82)43(46(74)33-24-60-35-20-15-14-19-32(33)35)68-50(77)38(25-70)64-48(75)34(10-2)61-54(81)42(45(73)27(3)4)67-51(78)39(26-71)65-53(80)41(30(8)72)66-56(44)83/h10-15,17-20,24,27-30,36-42,44-45,47,60,62,70-73,82H,9,16,21-23,25-26,58-59H2,1-8H3,(H,61,81)(H,63,76)(H,64,75)(H,65,80)(H,66,83)(H,67,78)(H,68,77)(H,69,79)/b34-10-,55-43+
InChI Key KTNGYEFOWPNDPW-NYRDTPILSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H82N12O16
Molecular Weight 1191.30 g/mol
Exact Mass 1190.59717457 g/mol
Topological Polar Surface Area (TPSA) 457.00 Ų
XlogP 3.20
Atomic LogP (AlogP) -2.60
H-Bond Acceptor 19
H-Bond Donor 17
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-N-[(8E,15Z)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-8-hydroxy-24-(1-hydroxyethyl)-12,21-bis(hydroxymethyl)-18-(1-hydroxy-2-methylpropyl)-9-(1H-indole-3-carbonyl)-2,5,11,14,17,20,23,26-octaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-8-en-27-yl]-3-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9023 90.23%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4026 40.26%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8017 80.17%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.6886 68.86%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9073 90.73%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8735 87.35%
CYP3A4 substrate + 0.7363 73.63%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.8468 84.68%
CYP3A4 inhibition - 0.6667 66.67%
CYP2C9 inhibition - 0.7840 78.40%
CYP2C19 inhibition - 0.7495 74.95%
CYP2D6 inhibition - 0.8816 88.16%
CYP1A2 inhibition - 0.8031 80.31%
CYP2C8 inhibition + 0.8169 81.69%
CYP inhibitory promiscuity - 0.7287 72.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5437 54.37%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.7669 76.69%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6757 67.57%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8431 84.31%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6533 65.33%
Acute Oral Toxicity (c) III 0.5878 58.78%
Estrogen receptor binding + 0.7395 73.95%
Androgen receptor binding + 0.7579 75.79%
Thyroid receptor binding + 0.6544 65.44%
Glucocorticoid receptor binding + 0.7007 70.07%
Aromatase binding + 0.6950 69.50%
PPAR gamma + 0.7901 79.01%
Honey bee toxicity - 0.6607 66.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8646 86.46%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.70% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.96% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.21% 97.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.65% 95.50%
CHEMBL3038469 P24941 CDK2/Cyclin A 93.16% 91.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.96% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.35% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.24% 92.62%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.54% 83.10%
CHEMBL2996 Q05655 Protein kinase C delta 90.94% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.45% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.53% 97.09%
CHEMBL2535 P11166 Glucose transporter 88.20% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.73% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 87.65% 90.17%
CHEMBL4581 P52732 Kinesin-like protein 1 86.59% 93.18%
CHEMBL4040 P28482 MAP kinase ERK2 86.26% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.08% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.42% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 85.26% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.19% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.80% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.33% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.98% 95.93%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.71% 91.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.15% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.81% 97.29%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.42% 88.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.25% 99.23%
CHEMBL1949 P62937 Cyclophilin A 80.91% 98.57%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.07% 95.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 6444222
LOTUS LTS0062447
wikiData Q105145878