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CID 160293

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 e025a53b-d3fe-47ae-a344-da724d72c992
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (2S)-2-amino-N-[[(1S,2S,10R,13R)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
SMILES (Canonical) CC1=CC2=C(C3C4CC5=C(C(N4CC(C2)N3C)CNC(=O)C(C)N)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O
SMILES (Isomeric) CC1=CC2=C([C@H]3[C@@H]4CC5=C([C@@H](N4C[C@@H](C2)N3C)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O
InChI InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16+,18-,19-,22+/m0/s1
InChI Key AZDDAJXLYMVMAW-BVFBRMCBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36N4O6
Molecular Weight 524.60 g/mol
Exact Mass 524.26348488 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.90
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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87578-98-1
DTXSID201007661
(2S)-2-Amino-N-[[(1S,2S,10R,13R)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
2-Amino-N-[(1-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]propanimidic acid

2D Structure

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2D Structure of CID 160293

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7051 70.51%
Caco-2 - 0.6908 69.08%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6326 63.26%
OATP2B1 inhibitior - 0.7112 71.12%
OATP1B1 inhibitior + 0.8857 88.57%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.7654 76.54%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7882 78.82%
P-glycoprotein inhibitior + 0.6679 66.79%
P-glycoprotein substrate + 0.8200 82.00%
CYP3A4 substrate + 0.6736 67.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7743 77.43%
CYP3A4 inhibition - 0.6963 69.63%
CYP2C9 inhibition - 0.8619 86.19%
CYP2C19 inhibition - 0.8469 84.69%
CYP2D6 inhibition - 0.8895 88.95%
CYP1A2 inhibition - 0.8227 82.27%
CYP2C8 inhibition - 0.6446 64.46%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5768 57.68%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9636 96.36%
Skin irritation - 0.7613 76.13%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6597 65.97%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9379 93.79%
Acute Oral Toxicity (c) III 0.6496 64.96%
Estrogen receptor binding + 0.6787 67.87%
Androgen receptor binding + 0.6479 64.79%
Thyroid receptor binding + 0.5284 52.84%
Glucocorticoid receptor binding + 0.7537 75.37%
Aromatase binding + 0.5718 57.18%
PPAR gamma + 0.5739 57.39%
Honey bee toxicity - 0.8498 84.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.8377 83.77%

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 98.89% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.44% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.04% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.57% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.57% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.06% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.66% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 90.58% 93.18%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.73% 96.09%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 89.42% 95.34%
CHEMBL236 P41143 Delta opioid receptor 88.74% 99.35%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.04% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.21% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 86.18% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.09% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.05% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.55% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.40% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.94% 95.58%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.93% 99.15%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 81.13% 83.14%
CHEMBL3401 O75469 Pregnane X receptor 80.56% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.19% 94.00%

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 160293
LOTUS LTS0101509
wikiData Q104921615