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2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxophenoxazine-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 4602cc2f-d062-4dec-b1ae-95e08f96230a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H90N12O16/c1-17-31(7)44-61(86)75-25-19-21-38(75)59(84)71(13)27-40(77)73(15)50(29(3)4)63(88)90-35(11)46(57(82)67-44)69-55(80)37-24-23-33(9)53-48(37)66-49-42(43(65)52(79)34(10)54(49)92-53)56(81)70-47-36(12)91-64(89)51(30(5)6)74(16)41(78)28-72(14)60(85)39-22-20-26-76(39)62(87)45(32(8)18-2)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51H,17-22,25-28,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)
InChI Key XLGPRYUFOGVPMM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C64H90N12O16
Molecular Weight 1283.50 g/mol
Exact Mass 1282.65977483 g/mol
Topological Polar Surface Area (TPSA) 356.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 1.51
H-Bond Acceptor 18
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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CHEMBL413035
NSC87222
BDBM50071190
2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
2-Amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid bis-[(5-sec-butyl-12-isopropyl-9,13,16-trimethyl-4,7,11,14,17-pentaoxo-hexadecahydro-10-oxa-3a,6,13,16-tetraaza-cyclopentacyclohexadecen-8-yl)-amide]

2D Structure

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2D Structure of 2-amino-1-N,9-N-bis(3-butan-2-yl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxophenoxazine-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 + 0.7872 78.72%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.4388 43.88%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.9195 91.95%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.8023 80.23%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9761 97.61%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.8742 87.42%
CYP3A4 substrate + 0.7083 70.83%
CYP2C9 substrate + 0.7925 79.25%
CYP2D6 substrate - 0.8524 85.24%
CYP3A4 inhibition - 0.7197 71.97%
CYP2C9 inhibition - 0.8533 85.33%
CYP2C19 inhibition - 0.8577 85.77%
CYP2D6 inhibition - 0.8726 87.26%
CYP1A2 inhibition - 0.9071 90.71%
CYP2C8 inhibition + 0.6781 67.81%
CYP inhibitory promiscuity - 0.8156 81.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6089 60.89%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7326 73.26%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.8592 85.92%
skin sensitisation - 0.8848 88.48%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6585 65.85%
Acute Oral Toxicity (c) I 0.5838 58.38%
Estrogen receptor binding + 0.8557 85.57%
Androgen receptor binding + 0.8535 85.35%
Thyroid receptor binding + 0.6453 64.53%
Glucocorticoid receptor binding + 0.7125 71.25%
Aromatase binding + 0.8357 83.57%
PPAR gamma + 0.8479 84.79%
Honey bee toxicity - 0.7511 75.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9430 94.30%

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 97.78% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.48% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.09% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 93.65% 93.65%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.60% 96.09%
CHEMBL3837 P07711 Cathepsin L 90.62% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.36% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.79% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.64% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.60% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.94% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.72% 81.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.50% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.62% 85.14%
CHEMBL4072 P07858 Cathepsin B 86.76% 93.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.58% 93.03%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 84.31% 85.83%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.52% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.49% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.91% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.36% 96.90%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.12% 96.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.05% 98.33%

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 122799
LOTUS LTS0061618
wikiData Q105329964