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14-[[1-(2,6-Dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-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 9915f77f-35b7-448a-8dd9-5986ccbf7991
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones
IUPAC Name 14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES (Canonical) CC(=CC(=O)CC(C)(C)N1C=C(N=C1)C=C2C(=O)NC34N2C(=O)C(=CC3(C5=CC=CC=C5N4OC)C(C)(C)C=C)O)C
SMILES (Isomeric) CC(=CC(=O)CC(C)(C)N1C=C(N=C1)C=C2C(=O)NC34N2C(=O)C(=CC3(C5=CC=CC=C5N4OC)C(C)(C)C=C)O)C
InChI InChI=1S/C32H37N5O5/c1-9-29(4,5)31-17-26(39)28(41)36-25(15-21-18-35(19-33-21)30(6,7)16-22(38)14-20(2)3)27(40)34-32(31,36)37(42-8)24-13-11-10-12-23(24)31/h9-15,17-19,39H,1,16H2,2-8H3,(H,34,40)
InChI Key OSMNYWMZYNIGNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H37N5O5
Molecular Weight 571.70 g/mol
Exact Mass 571.27946930 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-[[1-(2,6-Dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9339 93.39%
Caco-2 - 0.8290 82.90%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Plasma membrane 0.5359 53.59%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9878 98.78%
P-glycoprotein inhibitior + 0.7865 78.65%
P-glycoprotein substrate + 0.7408 74.08%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.5579 55.79%
CYP2C9 inhibition - 0.5838 58.38%
CYP2C19 inhibition - 0.6078 60.78%
CYP2D6 inhibition - 0.8588 85.88%
CYP1A2 inhibition - 0.7048 70.48%
CYP2C8 inhibition + 0.7078 70.78%
CYP inhibitory promiscuity - 0.5750 57.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4929 49.29%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7692 76.92%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7108 71.08%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5639 56.39%
skin sensitisation - 0.8417 84.17%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5113 51.13%
Acute Oral Toxicity (c) III 0.5563 55.63%
Estrogen receptor binding + 0.7167 71.67%
Androgen receptor binding + 0.7608 76.08%
Thyroid receptor binding + 0.7089 70.89%
Glucocorticoid receptor binding + 0.7319 73.19%
Aromatase binding + 0.6632 66.32%
PPAR gamma + 0.7097 70.97%
Honey bee toxicity - 0.7398 73.98%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9409 94.09%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.40% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.26% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.06% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.68% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.49% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.57% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.37% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.14% 94.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.49% 93.65%
CHEMBL2535 P11166 Glucose transporter 86.56% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.02% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.99% 94.08%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.68% 96.39%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.06% 89.00%
CHEMBL4208 P20618 Proteasome component C5 82.29% 90.00%

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 75149472
LOTUS LTS0162324
wikiData Q105199120