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8-amino-4,6-dimethyl-7-oxo-1-N-(3,7,11,14-tetramethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-9-N-[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9a,10-dihydrophenoxazine-1,9-dicarboxamide

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 007e1bd5-38cb-43f7-9ee1-bad077b3ec03
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 8-amino-4,6-dimethyl-7-oxo-1-N-(3,7,11,14-tetramethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-9-N-[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9a,10-dihydrophenoxazine-1,9-dicarboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H84N12O16/c1-26(2)41-58(83)72-23-17-19-36(72)57(82)68(13)25-38(74)70(15)47(28(5)6)60(85)87-33(11)43(54(79)64-41)66-52(77)39-40(61)48(75)30(8)50-45(39)63-44-34(21-20-29(7)49(44)88-50)51(76)65-42-32(10)86-59(84)46(27(3)4)69(14)37(73)24-67(12)56(81)35-18-16-22-71(35)55(80)31(9)62-53(42)78/h20-21,26-28,31-33,35-36,41-43,45-47,63H,16-19,22-25,61H2,1-15H3,(H,62,78)(H,64,79)(H,65,76)(H,66,77)
InChI Key MLRCNTUUIZEQDS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H84N12O16
Molecular Weight 1229.40 g/mol
Exact Mass 1228.61282464 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP 2.50
Atomic LogP (AlogP) -0.78
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-amino-4,6-dimethyl-7-oxo-1-N-(3,7,11,14-tetramethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-9-N-[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9a,10-dihydrophenoxazine-1,9-dicarboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8351 83.51%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4758 47.58%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8602 86.02%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9757 97.57%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.8707 87.07%
CYP3A4 substrate + 0.7132 71.32%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.7472 74.72%
CYP2C9 inhibition - 0.8803 88.03%
CYP2C19 inhibition - 0.8807 88.07%
CYP2D6 inhibition - 0.9107 91.07%
CYP1A2 inhibition - 0.8285 82.85%
CYP2C8 inhibition + 0.6844 68.44%
CYP inhibitory promiscuity - 0.9029 90.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5128 51.28%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.7407 74.07%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7481 74.81%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.8125 81.25%
skin sensitisation - 0.8544 85.44%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6608 66.08%
Acute Oral Toxicity (c) I 0.4358 43.58%
Estrogen receptor binding + 0.8466 84.66%
Androgen receptor binding + 0.8034 80.34%
Thyroid receptor binding + 0.5948 59.48%
Glucocorticoid receptor binding + 0.7071 70.71%
Aromatase binding + 0.7966 79.66%
PPAR gamma + 0.8536 85.36%
Honey bee toxicity - 0.6999 69.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9813 98.13%

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 97.45% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.14% 95.56%
CHEMBL4072 P07858 Cathepsin B 96.03% 93.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.25% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.76% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.92% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.26% 95.89%
CHEMBL3837 P07711 Cathepsin L 91.44% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.19% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.76% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.00% 85.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.02% 91.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.24% 99.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.11% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.77% 90.71%
CHEMBL3384 Q16512 Protein kinase N1 84.72% 80.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.20% 94.66%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.88% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.81% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.44% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 82.05% 83.14%

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 162937830
LOTUS LTS0131058
wikiData Q104171810