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(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2R)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosane-2,5,9,12,15,18-hexone

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 e50b68ae-ce31-4d22-927f-55fdec9fd1a8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2R)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H49N5O8/c1-8-18(4)24-29(40)34(7)25(17(2)3)30(41)33(6)19(5)26(37)31-13-12-23(36)43-22(15-20-16-42-20)28(39)35-14-10-9-11-21(35)27(38)32-24/h17-22,24-25H,8-16H2,1-7H3,(H,31,37)(H,32,38)/t18-,19-,20+,21-,22+,24-,25-/m0/s1
InChI Key ZYTHYMZQQBWDDS-CJWCVKOUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H49N5O8
Molecular Weight 607.70 g/mol
Exact Mass 607.35811354 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2R)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosane-2,5,9,12,15,18-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4641 46.41%
Caco-2 - 0.7765 77.65%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.6023 60.23%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7070 70.70%
P-glycoprotein inhibitior + 0.6797 67.97%
P-glycoprotein substrate + 0.7877 78.77%
CYP3A4 substrate + 0.6591 65.91%
CYP2C9 substrate + 0.6023 60.23%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.8490 84.90%
CYP2C9 inhibition - 0.8079 80.79%
CYP2C19 inhibition - 0.8255 82.55%
CYP2D6 inhibition - 0.9070 90.70%
CYP1A2 inhibition - 0.8697 86.97%
CYP2C8 inhibition - 0.6099 60.99%
CYP inhibitory promiscuity - 0.9822 98.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5437 54.37%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9255 92.55%
Skin irritation - 0.7765 77.65%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6049 60.49%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6355 63.55%
skin sensitisation - 0.8797 87.97%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7987 79.87%
Acute Oral Toxicity (c) III 0.5890 58.90%
Estrogen receptor binding + 0.7230 72.30%
Androgen receptor binding + 0.5978 59.78%
Thyroid receptor binding + 0.5394 53.94%
Glucocorticoid receptor binding + 0.6581 65.81%
Aromatase binding + 0.6334 63.34%
PPAR gamma + 0.5993 59.93%
Honey bee toxicity - 0.8023 80.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.7294 72.94%

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 99.17% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.99% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.05% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.69% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 96.03% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.50% 95.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.11% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.03% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 92.39% 90.24%
CHEMBL4616 Q92847 Ghrelin receptor 91.98% 92.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.78% 94.50%
CHEMBL3524 P56524 Histone deacetylase 4 90.17% 92.97%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 89.55% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.00% 90.71%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.80% 95.34%
CHEMBL1902 P62942 FK506-binding protein 1A 87.30% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.10% 99.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.42% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.19% 89.00%
CHEMBL3691 Q13822 Autotaxin 85.78% 96.39%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.38% 96.47%
CHEMBL3837 P07711 Cathepsin L 85.07% 96.61%
CHEMBL228 P31645 Serotonin transporter 85.00% 95.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.29% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.17% 93.40%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.06% 93.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.24% 92.12%
CHEMBL204 P00734 Thrombin 82.82% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.72% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.38% 95.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.39% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.86% 100.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.84% 93.65%

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 163003475
LOTUS LTS0274374
wikiData Q105386402