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2-amino-4-methyl-3-oxo-1-N-[7,11,14-trimethyl-2,5,9,12,15,19-hexaoxo-3,10-di(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]phenoxazine-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 c1716e38-ed3d-4d9f-9592-6718ca1a9518
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-4-methyl-3-oxo-1-N-[7,11,14-trimethyl-2,5,9,12,15,19-hexaoxo-3,10-di(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]phenoxazine-1,9-dicarboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H82N12O17/c1-26(2)42-58(84)72-23-17-19-34(72)56(82)68(12)24-38(75)70(14)48(28(5)6)60(86)88-31(10)44(54(80)64-42)66-52(78)33-18-16-20-36-46(33)63-47-40(41(62)50(77)30(9)51(47)90-36)53(79)67-45-32(11)89-61(87)49(29(7)8)71(15)39(76)25-69(13)57(83)35-21-22-37(74)73(35)59(85)43(27(3)4)65-55(45)81/h16,18,20,26-29,31-32,34-35,42-45,48-49H,17,19,21-25,62H2,1-15H3,(H,64,80)(H,65,81)(H,66,78)(H,67,79)
InChI Key JTLIZMDDLQWFFV-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H82N12O17
Molecular Weight 1255.40 g/mol
Exact Mass 1254.59208919 g/mol
Topological Polar Surface Area (TPSA) 373.00 Ų
XlogP 2.70
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 19
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-4-methyl-3-oxo-1-N-[7,11,14-trimethyl-2,5,9,12,15,19-hexaoxo-3,10-di(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]phenoxazine-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 + 0.6825 68.25%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Nucleus 0.3958 39.58%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8891 88.91%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9680 96.80%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate + 0.8639 86.39%
CYP3A4 substrate + 0.7259 72.59%
CYP2C9 substrate + 0.6016 60.16%
CYP2D6 substrate - 0.8470 84.70%
CYP3A4 inhibition - 0.8614 86.14%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.7481 74.81%
CYP inhibitory promiscuity - 0.8681 86.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6015 60.15%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7594 75.94%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.8092 80.92%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6285 62.85%
Acute Oral Toxicity (c) I 0.8168 81.68%
Estrogen receptor binding + 0.8638 86.38%
Androgen receptor binding + 0.8225 82.25%
Thyroid receptor binding + 0.6540 65.40%
Glucocorticoid receptor binding + 0.7143 71.43%
Aromatase binding + 0.8399 83.99%
PPAR gamma + 0.8572 85.72%
Honey bee toxicity - 0.7145 71.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9078 90.78%

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 97.59% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.49% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.43% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.37% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.14% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.04% 81.11%
CHEMBL3837 P07711 Cathepsin L 91.67% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.87% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.47% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.01% 97.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.61% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.47% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.42% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.08% 93.03%
CHEMBL4072 P07858 Cathepsin B 87.04% 93.67%
CHEMBL4302 P08183 P-glycoprotein 1 85.44% 92.98%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.47% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.36% 97.25%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 83.65% 85.83%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.24% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.70% 99.18%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.86% 95.58%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.78% 91.65%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.84% 96.67%
CHEMBL5028 O14672 ADAM10 80.09% 97.50%

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 162821154
LOTUS LTS0146683
wikiData Q105134842