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[14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-2,5,20-trioxo-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-trien-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 2641e3dd-66e3-4d6c-b98d-a0071d13afd5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name [14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-2,5,20-trioxo-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-trien-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/h6-8,10-15,17-18,20,25,27,30-32,35,40H,4,9,16H2,1-3,5H3,(H,36,41)
InChI Key YLUDCJQWXLSNNQ-UHFFFAOYSA-N
Popularity 0 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 3.70
Atomic LogP (AlogP) 4.16
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 [14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-2,5,20-trioxo-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-trien-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 + 0.9648 96.48%
Caco-2 - 0.8515 85.15%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Plasma membrane 0.6836 68.36%
OATP2B1 inhibitior + 0.5722 57.22%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.9045 90.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9727 97.27%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate + 0.7092 70.92%
CYP3A4 substrate + 0.7428 74.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.7600 76.00%
CYP2C9 inhibition - 0.6709 67.09%
CYP2C19 inhibition - 0.6940 69.40%
CYP2D6 inhibition - 0.8798 87.98%
CYP1A2 inhibition - 0.8367 83.67%
CYP2C8 inhibition + 0.7462 74.62%
CYP inhibitory promiscuity + 0.7892 78.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4228 42.28%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9400 94.00%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4301 43.01%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5926 59.26%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6718 67.18%
Acute Oral Toxicity (c) II 0.3602 36.02%
Estrogen receptor binding + 0.6988 69.88%
Androgen receptor binding + 0.6678 66.78%
Thyroid receptor binding + 0.6424 64.24%
Glucocorticoid receptor binding + 0.7736 77.36%
Aromatase binding + 0.5447 54.47%
PPAR gamma + 0.7223 72.23%
Honey bee toxicity - 0.6639 66.39%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9770 97.70%

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 99.59% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.31% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.51% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.41% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.20% 92.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.01% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.54% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.04% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.48% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 88.81% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 87.25% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.11% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.65% 96.39%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.51% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.68% 97.64%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.46% 96.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.95% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.80% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.64% 93.99%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.75% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.30% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.54% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.08% 91.07%
CHEMBL4208 P20618 Proteasome component C5 80.11% 90.00%

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 73798898
LOTUS LTS0137690
wikiData Q105350307