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11-Hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-14-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-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 5e5c732f-5c63-4204-9eb5-a07c34645580
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones
IUPAC Name 11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-14-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES (Canonical) 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
SMILES (Isomeric) 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
InChI InChI=1S/C29H33N5O5/c1-8-26(3,4)28-15-23(36)25(38)33-22(13-19-16-32(17-30-19)27(5,6)14-18(2)35)24(37)31-29(28,33)34(39-7)21-12-10-9-11-20(21)28/h8-13,15-17,36H,1,14H2,2-7H3,(H,31,37)
InChI Key RERFLELAPOSSEV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H33N5O5
Molecular Weight 531.60 g/mol
Exact Mass 531.24816917 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-Hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-14-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-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 + 0.9532 95.32%
Caco-2 - 0.8008 80.08%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Plasma membrane 0.4672 46.72%
OATP2B1 inhibitior - 0.7124 71.24%
OATP1B1 inhibitior + 0.8496 84.96%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9583 95.83%
P-glycoprotein inhibitior + 0.7602 76.02%
P-glycoprotein substrate + 0.7267 72.67%
CYP3A4 substrate + 0.6803 68.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8728 87.28%
CYP3A4 inhibition - 0.5156 51.56%
CYP2C9 inhibition - 0.6040 60.40%
CYP2C19 inhibition - 0.6283 62.83%
CYP2D6 inhibition - 0.8715 87.15%
CYP1A2 inhibition - 0.7169 71.69%
CYP2C8 inhibition + 0.6879 68.79%
CYP inhibitory promiscuity - 0.6391 63.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4876 48.76%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.7736 77.36%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3892 38.92%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8467 84.67%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5983 59.83%
Acute Oral Toxicity (c) III 0.5576 55.76%
Estrogen receptor binding + 0.6729 67.29%
Androgen receptor binding + 0.7505 75.05%
Thyroid receptor binding + 0.7087 70.87%
Glucocorticoid receptor binding + 0.6903 69.03%
Aromatase binding + 0.7043 70.43%
PPAR gamma + 0.7194 71.94%
Honey bee toxicity - 0.7553 75.53%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9307 93.07%

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 98.10% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.51% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.49% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.08% 86.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.59% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.96% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.24% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.16% 94.45%
CHEMBL2535 P11166 Glucose transporter 86.78% 98.75%
CHEMBL4208 P20618 Proteasome component C5 85.53% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.36% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.84% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.24% 96.39%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.38% 94.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.18% 90.93%
CHEMBL1937 Q92769 Histone deacetylase 2 80.41% 94.75%

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 74433684
LOTUS LTS0247819
wikiData Q105235035