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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-(butanoylamino)-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 3c4167a9-fbe0-4e89-a112-b89ff99f56e3
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-(butanoylamino)-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H63N7O14/c1-6-10-39(61)51-36(25-40(62)63)46(66)55-42-28(4)71-49(69)41(27(2)3)54-47(67)37(24-30-15-19-33(59)20-16-30)56(5)50(70)57(26-31-11-8-7-9-12-31)43-38(60)22-21-34(44(43)64)52-45(65)35(53-48(42)68)23-29-13-17-32(58)18-14-29/h7-9,11-20,27-28,34-38,41-43,58-60H,6,10,21-26H2,1-5H3,(H,51,61)(H,52,65)(H,53,68)(H,54,67)(H,55,66)(H,62,63)
InChI Key UMOKLTHWNRLXJK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H63N7O14
Molecular Weight 986.10 g/mol
Exact Mass 985.44329971 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.20
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 14

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-(butanoylamino)-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 + 0.6329 63.29%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4002 40.02%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.7902 79.02%
OATP1B3 inhibitior + 0.9096 90.96%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9071 90.71%
P-glycoprotein inhibitior + 0.7481 74.81%
P-glycoprotein substrate + 0.8866 88.66%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate + 0.5778 57.78%
CYP2D6 substrate - 0.8440 84.40%
CYP3A4 inhibition - 0.6884 68.84%
CYP2C9 inhibition - 0.7403 74.03%
CYP2C19 inhibition - 0.6951 69.51%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.7551 75.51%
CYP inhibitory promiscuity - 0.9060 90.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6412 64.12%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3808 38.08%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7571 75.71%
Acute Oral Toxicity (c) III 0.6446 64.46%
Estrogen receptor binding + 0.8259 82.59%
Androgen receptor binding + 0.7061 70.61%
Thyroid receptor binding + 0.6063 60.63%
Glucocorticoid receptor binding + 0.6220 62.20%
Aromatase binding + 0.5691 56.91%
PPAR gamma + 0.7943 79.43%
Honey bee toxicity - 0.7168 71.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9403 94.03%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.95% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.88% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.51% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.83% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.08% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.37% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.01% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.75% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.59% 90.08%
CHEMBL4072 P07858 Cathepsin B 90.08% 93.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.20% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.30% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.20% 95.89%
CHEMBL3468 P55210 Caspase-7 86.30% 95.68%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.77% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.61% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.02% 92.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.89% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.77% 95.89%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.23% 92.08%
CHEMBL2535 P11166 Glucose transporter 82.14% 98.75%
CHEMBL1949 P62937 Cyclophilin A 81.72% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.46% 96.47%

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 139590683
LOTUS LTS0264236
wikiData Q104198381