PlantaeDB Logo
Login Sign-up

2-amino-1-N-[17-hydroxy-7-(hydroxymethyl)-10,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-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

Top
Internal ID b471719f-3af4-408e-83f5-17973e881d55
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-1-N-[17-hydroxy-7-(hydroxymethyl)-10,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-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/C61H84N12O18/c1-25(2)41-57(84)72-20-16-17-34(72)56(83)68(12)23-38(77)71(15)47(27(5)6)61(88)89-32(11)43(54(81)64-41)66-52(79)33-19-18-28(7)50-44(33)63-46-39(40(62)49(78)30(9)51(46)91-50)53(80)67-45-36(24-74)90-60(87)31(10)70(14)37(76)22-69(13)59(86)48-35(75)21-29(8)73(48)58(85)42(26(3)4)65-55(45)82/h18-19,25-27,29,31-32,34-36,41-43,45,47-48,74-75H,16-17,20-24,62H2,1-15H3,(H,64,81)(H,65,82)(H,66,79)(H,67,80)
InChI Key TZPNOFMOLDGMSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C61H84N12O18
Molecular Weight 1273.40 g/mol
Exact Mass 1272.60265388 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -1.58
H-Bond Acceptor 20
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-amino-1-N-[17-hydroxy-7-(hydroxymethyl)-10,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6835 68.35%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Nucleus 0.5893 58.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8785 87.85%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.7088 70.88%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9802 98.02%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.8710 87.10%
CYP3A4 substrate + 0.7399 73.99%
CYP2C9 substrate + 0.5941 59.41%
CYP2D6 substrate - 0.8449 84.49%
CYP3A4 inhibition - 0.8026 80.26%
CYP2C9 inhibition - 0.8386 83.86%
CYP2C19 inhibition - 0.8961 89.61%
CYP2D6 inhibition - 0.8828 88.28%
CYP1A2 inhibition - 0.9449 94.49%
CYP2C8 inhibition + 0.7853 78.53%
CYP inhibitory promiscuity - 0.9228 92.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5799 57.99%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6913 69.13%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.7970 79.70%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7171 71.71%
Acute Oral Toxicity (c) III 0.4634 46.34%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding + 0.8086 80.86%
Thyroid receptor binding + 0.6489 64.89%
Glucocorticoid receptor binding + 0.7373 73.73%
Aromatase binding + 0.8191 81.91%
PPAR gamma + 0.8596 85.96%
Honey bee toxicity - 0.6614 66.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7556 75.56%

Targets

Top

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 96.62% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.98% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.67% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.22% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.65% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.54% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.66% 90.08%
CHEMBL3837 P07711 Cathepsin L 89.86% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.49% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.31% 94.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.75% 93.65%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.97% 93.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.18% 95.83%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.08% 91.24%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.08% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.79% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.11% 91.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.47% 100.00%
CHEMBL228 P31645 Serotonin transporter 81.77% 95.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.75% 89.00%
CHEMBL5028 O14672 ADAM10 80.10% 97.50%

Plants that contains it

Top
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

Top
PubChem 163027879
LOTUS LTS0023489
wikiData Q105268319