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(2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide

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 7739727f-dc77-4c27-b76f-3d252b8aff65
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H55N7O11/c1-29-43(60)53-26-16-20-35(53)46(63)64-28-33(44(61)52-25-15-19-34(52)45(62)51(3)30(2)41(58)47-29)49-42(59)32(27-31-17-11-10-12-18-31)48-38(56)21-13-8-6-4-5-7-9-14-22-39(57)50-40-36(54)23-24-37(40)55/h4-14,17-18,21-22,29-30,32-35,54H,15-16,19-20,23-28H2,1-3H3,(H,47,58)(H,48,56)(H,49,59)(H,50,57)/b5-4+,8-6+,9-7+,21-13+,22-14+/t29-,30-,32-,33-,34-,35-/m0/s1
InChI Key UAWJLNYXJARQTG-RCUYVXSISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H55N7O11
Molecular Weight 882.00 g/mol
Exact Mass 881.39595560 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5775 57.75%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6687 66.87%
OATP2B1 inhibitior - 0.5755 57.55%
OATP1B1 inhibitior + 0.8323 83.23%
OATP1B3 inhibitior + 0.9219 92.19%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9667 96.67%
P-glycoprotein inhibitior + 0.7536 75.36%
P-glycoprotein substrate + 0.8521 85.21%
CYP3A4 substrate + 0.7162 71.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition - 0.7826 78.26%
CYP2C9 inhibition - 0.9231 92.31%
CYP2C19 inhibition - 0.9318 93.18%
CYP2D6 inhibition - 0.9238 92.38%
CYP1A2 inhibition - 0.9099 90.99%
CYP2C8 inhibition + 0.7175 71.75%
CYP inhibitory promiscuity - 0.9860 98.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5218 52.18%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.7771 77.71%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3815 38.15%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6952 69.52%
Acute Oral Toxicity (c) III 0.6041 60.41%
Estrogen receptor binding + 0.8256 82.56%
Androgen receptor binding + 0.7544 75.44%
Thyroid receptor binding + 0.6165 61.65%
Glucocorticoid receptor binding + 0.6764 67.64%
Aromatase binding + 0.5657 56.57%
PPAR gamma + 0.7689 76.89%
Honey bee toxicity - 0.7771 77.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.7699 76.99%

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 99.84% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.24% 97.64%
CHEMBL4072 P07858 Cathepsin B 94.98% 93.67%
CHEMBL3837 P07711 Cathepsin L 93.48% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.87% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.11% 98.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.11% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.18% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.12% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.98% 90.08%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.56% 98.24%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.39% 90.93%
CHEMBL5028 O14672 ADAM10 86.31% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.88% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.46% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.85% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.19% 97.14%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.12% 85.83%

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 10865844
LOTUS LTS0115449
wikiData Q105269113