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CID 44446533

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 26a1a157-1e3c-4604-9a66-c5f74e67ad49
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(4E,8S,9S,10E,12S,13R,14S,16R)-13,19,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42N2O8/c1-15-10-19-13-20(14-21(31)25(19)33)30-27(34)16(2)8-7-9-22(36-5)26(38-28(29)35)18(4)12-17(3)24(32)23(11-15)37-6/h8,12-15,17,22-24,26,31-33H,7,9-11H2,1-6H3,(H2,29,35)(H,30,34)/b16-8+,18-12+/t15-,17+,22+,23+,24-,26+/m1/s1
InChI Key LQCLDVBADKXMJS-WCTXHBHRSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42N2O8
Molecular Weight 534.60 g/mol
Exact Mass 534.29411630 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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EH21A3
BDBM50542415

2D Structure

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2D Structure of CID 44446533

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8198 81.98%
Caco-2 - 0.7686 76.86%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6175 61.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9050 90.50%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9322 93.22%
BSEP inhibitior + 0.7731 77.31%
P-glycoprotein inhibitior + 0.7708 77.08%
P-glycoprotein substrate + 0.8248 82.48%
CYP3A4 substrate + 0.6937 69.37%
CYP2C9 substrate + 0.6240 62.40%
CYP2D6 substrate - 0.8620 86.20%
CYP3A4 inhibition - 0.8500 85.00%
CYP2C9 inhibition - 0.7478 74.78%
CYP2C19 inhibition - 0.7178 71.78%
CYP2D6 inhibition - 0.8919 89.19%
CYP1A2 inhibition - 0.6796 67.96%
CYP2C8 inhibition + 0.6302 63.02%
CYP inhibitory promiscuity - 0.9565 95.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6001 60.01%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9441 94.41%
Skin irritation - 0.7859 78.59%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5975 59.75%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8583 85.83%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7593 75.93%
Acute Oral Toxicity (c) III 0.6054 60.54%
Estrogen receptor binding + 0.7684 76.84%
Androgen receptor binding + 0.8105 81.05%
Thyroid receptor binding + 0.5677 56.77%
Glucocorticoid receptor binding + 0.8357 83.57%
Aromatase binding + 0.6036 60.36%
PPAR gamma + 0.7005 70.05%
Honey bee toxicity - 0.7523 75.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9408 94.08%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 30 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.71% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.04% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.50% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.46% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.80% 93.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.65% 91.03%
CHEMBL2581 P07339 Cathepsin D 93.44% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.73% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.28% 95.89%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 90.39% 97.53%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.01% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.73% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.51% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 88.33% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.99% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.80% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.61% 94.00%
CHEMBL4581 P52732 Kinesin-like protein 1 87.52% 93.18%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.57% 83.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.38% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.86% 96.77%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.82% 85.11%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.81% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.23% 89.00%
CHEMBL2535 P11166 Glucose transporter 85.09% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.94% 94.80%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 84.83% 83.65%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.92% 95.64%
CHEMBL217 P14416 Dopamine D2 receptor 83.19% 95.62%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.05% 91.38%
CHEMBL204 P00734 Thrombin 82.46% 96.01%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.89% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.12% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.06% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 80.02% 94.75%
CHEMBL1902 P62942 FK506-binding protein 1A 80.00% 97.05%

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 44446533
LOTUS LTS0131611
wikiData Q77561774