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[(1R,3E,6R,7E,9S,11E,13R,14S,17R,18S)-14-Hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-2,5,20-trioxo-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraen-6-yl] acetate

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 740a519d-cea6-45ed-b2c0-78c9a98a91c8
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name [(1R,3E,6R,7E,9S,11E,13R,14S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-2,5,20-trioxo-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraen-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H38N2O6/c1-18-9-8-11-25-31(40)21(4)20(3)30-27(16-23-17-35-26-12-7-6-10-24(23)26)36-33(41)34(25,30)29(39)14-13-28(38)32(19(2)15-18)42-22(5)37/h6-8,10-15,17-18,25,27,30-32,35,40H,9,16H2,1-5H3,(H,36,41)/b11-8+,14-13+,19-15+/t18-,25-,27-,30-,31+,32+,34+/m0/s1
InChI Key AAALKTDFGJLPNH-IOSOJJPWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38N2O6
Molecular Weight 570.70 g/mol
Exact Mass 570.27298694 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.31
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3E,6R,7E,9S,11E,13R,14S,17R,18S)-14-Hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-2,5,20-trioxo-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraen-6-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9721 97.21%
Caco-2 - 0.8284 82.84%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Plasma membrane 0.5881 58.81%
OATP2B1 inhibitior + 0.5721 57.21%
OATP1B1 inhibitior + 0.8446 84.46%
OATP1B3 inhibitior + 0.9097 90.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9856 98.56%
P-glycoprotein inhibitior + 0.8262 82.62%
P-glycoprotein substrate + 0.7291 72.91%
CYP3A4 substrate + 0.7340 73.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.8301 83.01%
CYP2C9 inhibition - 0.6840 68.40%
CYP2C19 inhibition - 0.7252 72.52%
CYP2D6 inhibition - 0.8823 88.23%
CYP1A2 inhibition - 0.8303 83.03%
CYP2C8 inhibition + 0.7294 72.94%
CYP inhibitory promiscuity + 0.8138 81.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4387 43.87%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9492 94.92%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6585 65.85%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8625 86.25%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7961 79.61%
Acute Oral Toxicity (c) II 0.3706 37.06%
Estrogen receptor binding + 0.7862 78.62%
Androgen receptor binding + 0.6530 65.30%
Thyroid receptor binding + 0.6640 66.40%
Glucocorticoid receptor binding + 0.8161 81.61%
Aromatase binding + 0.5743 57.43%
PPAR gamma + 0.7567 75.67%
Honey bee toxicity - 0.6695 66.95%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9567 95.67%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.66% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.88% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 94.38% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.31% 88.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.54% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.96% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.17% 94.45%
CHEMBL2535 P11166 Glucose transporter 89.49% 98.75%
CHEMBL255 P29275 Adenosine A2b receptor 89.34% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.59% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.42% 93.99%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.93% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.77% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.59% 96.39%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.56% 96.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.83% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.90% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.71% 97.25%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.34% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.64% 97.79%
CHEMBL4208 P20618 Proteasome component C5 83.07% 90.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.09% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.71% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.75% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.16% 95.89%

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 21603253
LOTUS LTS0237601
wikiData Q104907787