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1-acetyl-N-[1-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

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 ef41ae32-12ed-4654-bdf6-790a89834e89
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 1-acetyl-N-[1-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)C(C(C)O)NC(=O)C5CCCN5C(=O)C
SMILES (Isomeric) CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)C(C(C)O)NC(=O)C5CCCN5C(=O)C
InChI InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)
InChI Key NGRWMTIDCSTQOO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H70N8O13
Molecular Weight 991.10 g/mol
Exact Mass 990.50623432 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP 3.20
Atomic LogP (AlogP) -0.22
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-acetyl-N-[1-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8076 80.76%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4168 41.68%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.8183 81.83%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9106 91.06%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.8837 88.37%
CYP3A4 substrate + 0.7387 73.87%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.8342 83.42%
CYP3A4 inhibition - 0.9046 90.46%
CYP2C9 inhibition - 0.8493 84.93%
CYP2C19 inhibition - 0.8784 87.84%
CYP2D6 inhibition - 0.8734 87.34%
CYP1A2 inhibition - 0.9597 95.97%
CYP2C8 inhibition + 0.7154 71.54%
CYP inhibitory promiscuity - 0.9611 96.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6438 64.38%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.7908 79.08%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4334 43.34%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5074 50.74%
skin sensitisation - 0.8945 89.45%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5146 51.46%
Acute Oral Toxicity (c) III 0.5840 58.40%
Estrogen receptor binding + 0.8378 83.78%
Androgen receptor binding + 0.7229 72.29%
Thyroid receptor binding + 0.6003 60.03%
Glucocorticoid receptor binding + 0.6618 66.18%
Aromatase binding + 0.6062 60.62%
PPAR gamma + 0.8176 81.76%
Honey bee toxicity - 0.7031 70.31%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9485 94.85%

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 99.93% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.05% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.84% 96.31%
CHEMBL321 P14780 Matrix metalloproteinase 9 96.37% 92.12%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.06% 97.64%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 95.18% 89.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.95% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.70% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.20% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.37% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.24% 95.89%
CHEMBL4208 P20618 Proteasome component C5 91.74% 90.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.07% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.35% 89.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.11% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.63% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.45% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.21% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.14% 93.00%
CHEMBL1949 P62937 Cyclophilin A 86.82% 98.57%
CHEMBL2514 O95665 Neurotensin receptor 2 86.62% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.05% 97.25%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 85.95% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.93% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.69% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.42% 99.23%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.33% 85.00%
CHEMBL3837 P07711 Cathepsin L 85.23% 96.61%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.83% 88.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.79% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.44% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.33% 90.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.75% 94.66%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 82.63% 98.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.01% 96.47%
CHEMBL268 P43235 Cathepsin K 81.59% 96.85%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.47% 93.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.33% 95.50%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.07% 96.03%
CHEMBL255 P29275 Adenosine A2b receptor 80.03% 98.59%

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 74423107
LOTUS LTS0266821
wikiData Q104172494