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4-[[2-Benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic 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 741575d9-9893-40a4-a730-26f86df06cee
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[[2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H67N7O14/c1-6-7-9-14-41(63)53-38(27-42(64)65)48(68)57-44-30(4)73-51(71)43(29(2)3)56-49(69)39(26-32-17-21-35(61)22-18-32)58(5)52(72)59(28-33-12-10-8-11-13-33)45-40(62)24-23-36(46(45)66)54-47(67)37(55-50(44)70)25-31-15-19-34(60)20-16-31/h8,10-13,15-22,29-30,36-40,43-45,60-62H,6-7,9,14,23-28H2,1-5H3,(H,53,63)(H,54,67)(H,55,70)(H,56,69)(H,57,68)(H,64,65)
InChI Key SPSCLYIAFWGDSR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H67N7O14
Molecular Weight 1014.10 g/mol
Exact Mass 1013.47459984 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[2-Benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6578 65.78%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4292 42.92%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.7884 78.84%
OATP1B3 inhibitior + 0.9087 90.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9492 94.92%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate + 0.8864 88.64%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate + 0.5778 57.78%
CYP2D6 substrate - 0.8440 84.40%
CYP3A4 inhibition - 0.6843 68.43%
CYP2C9 inhibition - 0.7558 75.58%
CYP2C19 inhibition - 0.7512 75.12%
CYP2D6 inhibition - 0.9086 90.86%
CYP1A2 inhibition - 0.9170 91.70%
CYP2C8 inhibition + 0.7749 77.49%
CYP inhibitory promiscuity - 0.9284 92.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6490 64.90%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.7929 79.29%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3594 35.94%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6196 61.96%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6625 66.25%
Acute Oral Toxicity (c) III 0.6510 65.10%
Estrogen receptor binding + 0.8245 82.45%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding + 0.6058 60.58%
Glucocorticoid receptor binding + 0.6107 61.07%
Aromatase binding + 0.5602 56.02%
PPAR gamma + 0.7966 79.66%
Honey bee toxicity - 0.7344 73.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9725 97.25%

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 99.97% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.92% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.54% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.29% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.11% 92.08%
CHEMBL4072 P07858 Cathepsin B 93.86% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.75% 97.64%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.29% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.81% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.63% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.10% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.09% 90.08%
CHEMBL256 P0DMS8 Adenosine A3 receptor 87.64% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.07% 96.47%
CHEMBL3891 P07384 Calpain 1 86.13% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.01% 95.89%
CHEMBL3468 P55210 Caspase-7 85.78% 95.68%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.12% 89.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.05% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.01% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.59% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.39% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.04% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.02% 82.38%
CHEMBL1949 P62937 Cyclophilin A 81.09% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.95% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.93% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.72% 92.50%

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 139590681
LOTUS LTS0170868
wikiData Q104197498