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Methyl 5-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoate

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 7613c205-12a9-4ec7-816c-115ff3d02fa4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name methyl 5-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoate
SMILES (Canonical) CCCCCCCC(=O)NC(CCC(=O)OC)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
SMILES (Isomeric) CCCCCCCC(=O)NC(CCC(=O)OC)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI InChI=1S/C53H78N10O13/c1-7-8-9-10-14-19-41(65)57-37(25-27-43(67)75-6)47(69)61-45-32(4)76-52(74)44(31(2)3)60-48(70)39(29-34-20-22-35(64)23-21-34)62(5)51(73)40(30-33-16-12-11-13-17-33)63-42(66)26-24-38(50(63)72)59-46(68)36(58-49(45)71)18-15-28-56-53(54)55/h11-13,16-17,20-23,31-32,36-40,42,44-45,64,66H,7-10,14-15,18-19,24-30H2,1-6H3,(H,57,65)(H,58,71)(H,59,68)(H,60,70)(H,61,69)(H4,54,55,56)
InChI Key GBJLMUFWWICUPN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H78N10O13
Molecular Weight 1063.20 g/mol
Exact Mass 1062.57498258 g/mol
Topological Polar Surface Area (TPSA) 344.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 5-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5378 53.78%
Caco-2 - 0.8689 86.89%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4660 46.60%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8019 80.19%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9091 90.91%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.8901 89.01%
CYP3A4 substrate + 0.7423 74.23%
CYP2C9 substrate + 0.5836 58.36%
CYP2D6 substrate - 0.8446 84.46%
CYP3A4 inhibition - 0.8325 83.25%
CYP2C9 inhibition - 0.8194 81.94%
CYP2C19 inhibition - 0.7920 79.20%
CYP2D6 inhibition - 0.8618 86.18%
CYP1A2 inhibition - 0.8760 87.60%
CYP2C8 inhibition + 0.8097 80.97%
CYP inhibitory promiscuity - 0.9880 98.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6206 62.06%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7766 77.66%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.5628 56.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3607 36.07%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6221 62.21%
skin sensitisation - 0.8600 86.00%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5181 51.81%
Acute Oral Toxicity (c) III 0.5816 58.16%
Estrogen receptor binding + 0.8036 80.36%
Androgen receptor binding + 0.7148 71.48%
Thyroid receptor binding + 0.5917 59.17%
Glucocorticoid receptor binding + 0.6095 60.95%
Aromatase binding + 0.6416 64.16%
PPAR gamma + 0.7811 78.11%
Honey bee toxicity - 0.6991 69.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.9509 95.09%

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 99.91% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.57% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.53% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.37% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL4072 P07858 Cathepsin B 96.95% 93.67%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.46% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.01% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.45% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.00% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.93% 95.56%
CHEMBL3837 P07711 Cathepsin L 93.79% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.46% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.00% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.82% 95.89%
CHEMBL4644 P41968 Melanocortin receptor 3 91.13% 99.52%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.93% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.77% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.75% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.20% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.34% 99.23%
CHEMBL3891 P07384 Calpain 1 89.30% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.02% 97.09%
CHEMBL1949 P62937 Cyclophilin A 87.57% 98.57%
CHEMBL4608 P33032 Melanocortin receptor 5 87.32% 97.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.79% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.49% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.70% 89.00%
CHEMBL2535 P11166 Glucose transporter 85.59% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.45% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.44% 100.00%
CHEMBL236 P41143 Delta opioid receptor 84.03% 99.35%
CHEMBL259 P32245 Melanocortin receptor 4 83.72% 95.38%
CHEMBL221 P23219 Cyclooxygenase-1 83.63% 90.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.61% 97.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.14% 91.81%
CHEMBL340 P08684 Cytochrome P450 3A4 81.98% 91.19%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.76% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.39% 95.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.29% 89.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.29% 82.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.37% 93.03%

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 162930837
LOTUS LTS0007580
wikiData Q104887307