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[2-Hydroxy-2-(17-hydroxy-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl)ethyl] 2-amino-9-[[17-hydroxy-7,11,14,19-tetramethyl-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]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate

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 162c52b2-11b8-4b80-a600-f09748f02577
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [2-hydroxy-2-(17-hydroxy-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl)ethyl] 2-amino-9-[[17-hydroxy-7,11,14,19-tetramethyl-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]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H84N12O19/c1-24(2)41-57(85)72-20-32(74)19-34(72)56(84)68(12)21-37(77)70(14)30(10)52(80)67-45(55(83)64-41)36(76)23-90-60(88)39-40(62)49(79)29(9)51-46(39)63-44-33(17-16-27(7)50(44)92-51)53(81)66-43-31(11)91-61(89)47(26(5)6)71(15)38(78)22-69(13)59(87)48-35(75)18-28(8)73(48)58(86)42(25(3)4)65-54(43)82/h16-17,24-26,28,30-32,34-36,41-43,45,47-48,74-76H,18-23,62H2,1-15H3,(H,64,83)(H,65,82)(H,66,81)(H,67,80)
InChI Key ALFZBUIMXFZLFM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H84N12O19
Molecular Weight 1289.40 g/mol
Exact Mass 1288.59756850 g/mol
Topological Polar Surface Area (TPSA) 416.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -2.61
H-Bond Acceptor 21
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Hydroxy-2-(17-hydroxy-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl)ethyl] 2-amino-9-[[17-hydroxy-7,11,14,19-tetramethyl-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]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6468 64.68%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.4519 45.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.7046 70.46%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9484 94.84%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.8701 87.01%
CYP3A4 substrate + 0.7504 75.04%
CYP2C9 substrate - 0.6044 60.44%
CYP2D6 substrate - 0.8469 84.69%
CYP3A4 inhibition - 0.8356 83.56%
CYP2C9 inhibition - 0.8241 82.41%
CYP2C19 inhibition - 0.8770 87.70%
CYP2D6 inhibition - 0.8596 85.96%
CYP1A2 inhibition - 0.9230 92.30%
CYP2C8 inhibition + 0.8080 80.80%
CYP inhibitory promiscuity - 0.8684 86.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5503 55.03%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7758 77.58%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6935 69.35%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6451 64.51%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7444 74.44%
Acute Oral Toxicity (c) III 0.5485 54.85%
Estrogen receptor binding + 0.7212 72.12%
Androgen receptor binding + 0.7870 78.70%
Thyroid receptor binding + 0.6822 68.22%
Glucocorticoid receptor binding + 0.7606 76.06%
Aromatase binding + 0.7935 79.35%
PPAR gamma + 0.8313 83.13%
Honey bee toxicity - 0.6432 64.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8782 87.82%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.09% 99.23%
CHEMBL2581 P07339 Cathepsin D 94.06% 98.95%
CHEMBL4302 P08183 P-glycoprotein 1 93.80% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.44% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.41% 94.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 92.40% 93.65%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.06% 81.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.37% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.50% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.27% 90.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.18% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.83% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.68% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.50% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.96% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.34% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.12% 86.33%
CHEMBL3837 P07711 Cathepsin L 82.03% 96.61%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.35% 82.38%
CHEMBL5028 O14672 ADAM10 80.33% 97.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.18% 89.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.08% 91.24%

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 74429927
LOTUS LTS0241791
wikiData Q103816224