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(3R,7S,10R,13Z)-10-[(2S)-butan-2-yl]-16-hydroxy-6-[(2S)-2-(methylamino)-3-phenylpropanoyl]-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione

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 b096feda-4513-4796-8b31-bd70df99168d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3R,7S,10R,13Z)-10-[(2S)-butan-2-yl]-16-hydroxy-6-[(2S)-2-(methylamino)-3-phenylpropanoyl]-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H36N4O5/c1-4-18(2)25-27(35)31-14-12-20-17-21(10-11-23(20)34)38-24-13-15-33(26(24)28(36)32-25)29(37)22(30-3)16-19-8-6-5-7-9-19/h5-12,14,17-18,22,24-26,30,34H,4,13,15-16H2,1-3H3,(H,31,35)(H,32,36)/b14-12-/t18-,22-,24+,25+,26-/m0/s1
InChI Key ONYZHNXEIJHAJT-DPAVVZAUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36N4O5
Molecular Weight 520.60 g/mol
Exact Mass 520.26857026 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,7S,10R,13Z)-10-[(2S)-butan-2-yl]-16-hydroxy-6-[(2S)-2-(methylamino)-3-phenylpropanoyl]-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9205 92.05%
Caco-2 - 0.8037 80.37%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6954 69.54%
OATP2B1 inhibitior - 0.5804 58.04%
OATP1B1 inhibitior + 0.8472 84.72%
OATP1B3 inhibitior + 0.9083 90.83%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9777 97.77%
P-glycoprotein inhibitior + 0.8379 83.79%
P-glycoprotein substrate + 0.7909 79.09%
CYP3A4 substrate + 0.6688 66.88%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.7627 76.27%
CYP3A4 inhibition + 0.6589 65.89%
CYP2C9 inhibition - 0.8604 86.04%
CYP2C19 inhibition - 0.8310 83.10%
CYP2D6 inhibition - 0.8526 85.26%
CYP1A2 inhibition - 0.9179 91.79%
CYP2C8 inhibition + 0.5329 53.29%
CYP inhibitory promiscuity - 0.9297 92.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5832 58.32%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9780 97.80%
Skin irritation - 0.7916 79.16%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3817 38.17%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6651 66.51%
skin sensitisation - 0.8871 88.71%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7519 75.19%
Acute Oral Toxicity (c) III 0.6525 65.25%
Estrogen receptor binding + 0.7125 71.25%
Androgen receptor binding + 0.7014 70.14%
Thyroid receptor binding + 0.5942 59.42%
Glucocorticoid receptor binding + 0.7531 75.31%
Aromatase binding - 0.5739 57.39%
PPAR gamma + 0.7377 73.77%
Honey bee toxicity - 0.8247 82.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9531 95.31%

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 99.47% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 97.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.19% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.08% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.42% 97.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.70% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 90.54% 90.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.88% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.74% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.36% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.72% 95.89%
CHEMBL3837 P07711 Cathepsin L 86.05% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.84% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.61% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.16% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.68% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.79% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.85% 97.14%

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 163044972
LOTUS LTS0266076
wikiData Q105195227