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(3S,6S,9R,13R,16R,17R,20S,23S)-3-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-20-[(R)-methoxy(phenyl)methyl]-7,10,16-trimethyl-2,5,8,11,15,19,22-heptaoxo-17-[2-[(E,2S)-4-phenylbut-3-en-2-yl]-1,3-oxazol-4-yl]-9-propan-2-yl-18-oxa-1,4,7,10,14,21-hexazabicyclo[21.3.0]hexacosane-13-carboxylic 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 c4c0fe6f-a2d2-45b8-b110-3eb47a6d0f9b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9R,13R,16R,17R,20S,23S)-3-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-20-[(R)-methoxy(phenyl)methyl]-7,10,16-trimethyl-2,5,8,11,15,19,22-heptaoxo-17-[2-[(E,2S)-4-phenylbut-3-en-2-yl]-1,3-oxazol-4-yl]-9-propan-2-yl-18-oxa-1,4,7,10,14,21-hexazabicyclo[21.3.0]hexacosane-13-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H70N8O13/c1-10-30(4)43-48(66)55-35(26-39(54)62)50(67)61-25-17-22-38(61)47(65)58-41(45(72-9)34-20-15-12-16-21-34)53(71)74-44(37-28-73-49(57-37)31(5)23-24-33-18-13-11-14-19-33)32(6)46(64)56-36(52(69)70)27-40(63)59(7)42(29(2)3)51(68)60(43)8/h11-16,18-21,23-24,28-32,35-36,38,41-45H,10,17,22,25-27H2,1-9H3,(H2,54,62)(H,55,66)(H,56,64)(H,58,65)(H,69,70)/b24-23+/t30-,31-,32+,35-,36+,38-,41-,42+,43-,44+,45+/m0/s1
InChI Key XSZPDUHBCRLPOD-OQIRBSNGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H70N8O13
Molecular Weight 1027.20 g/mol
Exact Mass 1026.50623432 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6S,9R,13R,16R,17R,20S,23S)-3-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-20-[(R)-methoxy(phenyl)methyl]-7,10,16-trimethyl-2,5,8,11,15,19,22-heptaoxo-17-[2-[(E,2S)-4-phenylbut-3-en-2-yl]-1,3-oxazol-4-yl]-9-propan-2-yl-18-oxa-1,4,7,10,14,21-hexazabicyclo[21.3.0]hexacosane-13-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8047 80.47%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4173 41.73%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.7989 79.89%
OATP1B3 inhibitior + 0.9062 90.62%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9061 90.61%
BSEP inhibitior + 0.9613 96.13%
P-glycoprotein inhibitior + 0.7538 75.38%
P-glycoprotein substrate + 0.8573 85.73%
CYP3A4 substrate + 0.7308 73.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition + 0.5122 51.22%
CYP2C9 inhibition - 0.7924 79.24%
CYP2C19 inhibition - 0.7905 79.05%
CYP2D6 inhibition - 0.8971 89.71%
CYP1A2 inhibition - 0.8745 87.45%
CYP2C8 inhibition + 0.7779 77.79%
CYP inhibitory promiscuity - 0.8678 86.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6008 60.08%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7872 78.72%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6461 64.61%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6484 64.84%
skin sensitisation - 0.8839 88.39%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7710 77.10%
Acute Oral Toxicity (c) III 0.5969 59.69%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding + 0.6189 61.89%
Glucocorticoid receptor binding + 0.6945 69.45%
Aromatase binding + 0.5652 56.52%
PPAR gamma + 0.7999 79.99%
Honey bee toxicity - 0.6872 68.72%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9763 97.63%

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 99.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.50% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.84% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.12% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.61% 96.00%
CHEMBL3524 P56524 Histone deacetylase 4 94.29% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.17% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.95% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.63% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.33% 93.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.80% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.54% 97.64%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.47% 88.42%
CHEMBL2443 P49862 Kallikrein 7 85.30% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.54% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.73% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.12% 93.03%
CHEMBL5028 O14672 ADAM10 80.35% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.14% 94.45%

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 163186084
LOTUS LTS0258284
wikiData Q105341398