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3-[3-Butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide

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 01beb948-a0ce-440a-be86-b7ccdbed2081
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
SMILES (Canonical) CCCCCCCCCCCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)CC2=CC=C(C=C2)C)CCC(=O)N)C)C)C(C)O
SMILES (Isomeric) CCCCCCCCCCCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)CC2=CC=C(C=C2)C)CCC(=O)N)C)C)C(C)O
InChI InChI=1S/C47H77N7O10/c1-9-11-12-13-14-15-16-17-18-19-30(5)37-27-39(57)53-41(33(8)55)46(62)50-31(6)42(58)49-32(7)43(59)51-35(24-25-38(48)56)44(60)52-36(26-34-22-20-28(3)21-23-34)45(61)54-40(29(4)10-2)47(63)64-37/h20-23,29-33,35-37,40-41,55H,9-19,24-27H2,1-8H3,(H2,48,56)(H,49,58)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,61)
InChI Key LQJQZJOGDGMAIX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H77N7O10
Molecular Weight 900.20 g/mol
Exact Mass 899.57319168 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-Butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6231 62.31%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5747 57.47%
OATP2B1 inhibitior - 0.7101 71.01%
OATP1B1 inhibitior + 0.8443 84.43%
OATP1B3 inhibitior + 0.8866 88.66%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8140 81.40%
BSEP inhibitior + 0.9584 95.84%
P-glycoprotein inhibitior + 0.7531 75.31%
P-glycoprotein substrate + 0.8469 84.69%
CYP3A4 substrate + 0.6766 67.66%
CYP2C9 substrate - 0.6140 61.40%
CYP2D6 substrate - 0.8269 82.69%
CYP3A4 inhibition + 0.5208 52.08%
CYP2C9 inhibition - 0.9396 93.96%
CYP2C19 inhibition - 0.9014 90.14%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.9054 90.54%
CYP2C8 inhibition + 0.5383 53.83%
CYP inhibitory promiscuity - 0.9695 96.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9011 90.11%
Carcinogenicity (trinary) Non-required 0.6646 66.46%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7895 78.95%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6826 68.26%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8761 87.61%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7202 72.02%
Acute Oral Toxicity (c) III 0.6751 67.51%
Estrogen receptor binding + 0.8426 84.26%
Androgen receptor binding + 0.7334 73.34%
Thyroid receptor binding + 0.5250 52.50%
Glucocorticoid receptor binding + 0.6209 62.09%
Aromatase binding + 0.6639 66.39%
PPAR gamma + 0.7895 78.95%
Honey bee toxicity - 0.8292 82.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5842 58.42%
Fish aquatic toxicity + 0.7916 79.16%

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 99.43% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.27% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.54% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.04% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.90% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.47% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.35% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.81% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 92.19% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.70% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.40% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.79% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.65% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.29% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.24% 97.64%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.72% 92.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.25% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 85.57% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 85.08% 83.82%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.89% 89.34%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.91% 95.50%
CHEMBL1949 P62937 Cyclophilin A 83.52% 98.57%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.38% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.66% 100.00%
CHEMBL3837 P07711 Cathepsin L 81.49% 96.61%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.73% 82.38%

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 162851362
LOTUS LTS0266002
wikiData Q104171210