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2-amino-4,6-dimethyl-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 9070a25b-a111-4662-8718-50bd5835e793
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-4,6-dimethyl-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/C62H84N12O17/c1-26(2)42-59(85)73-23-17-18-35(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)34-20-19-30(9)51-46(34)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)36-21-22-37(75)74(36)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,35-36,42-45,48-49H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)
InChI Key ZRDSDYDXEJOQHP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H84N12O17
Molecular Weight 1269.40 g/mol
Exact Mass 1268.60773926 g/mol
Topological Polar Surface Area (TPSA) 373.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 0.25
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-4,6-dimethyl-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 - 0.8567 85.67%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Nucleus 0.3958 39.58%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.9218 92.18%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9674 96.74%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.8628 86.28%
CYP3A4 substrate + 0.7179 71.79%
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 + 0.7289 72.89%
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 - 0.8970 89.70%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7484 74.84%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.8717 87.17%
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 - 0.6246 62.46%
Acute Oral Toxicity (c) I 0.8168 81.68%
Estrogen receptor binding + 0.8730 87.30%
Androgen receptor binding + 0.8398 83.98%
Thyroid receptor binding + 0.6443 64.43%
Glucocorticoid receptor binding + 0.6984 69.84%
Aromatase binding + 0.8569 85.69%
PPAR gamma + 0.8615 86.15%
Honey bee toxicity - 0.7191 71.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
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 96.68% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.97% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.90% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 93.69% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.49% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.10% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.50% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.22% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.72% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.95% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.49% 93.56%
CHEMBL3837 P07711 Cathepsin L 86.01% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.93% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.66% 93.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.25% 82.38%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.50% 85.83%
CHEMBL1881 P43116 Prostanoid EP2 receptor 80.36% 93.00%

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 163116317
LOTUS LTS0255691
wikiData Q105381898