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7-Methoxy-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-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 65ddbd1d-d7f9-49c4-9e42-9c88484454f0
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 7-methoxy-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical) CC(=O)CC(C)(C)N1C=C(N=C1)C=C2C(=O)N3C4C(CC3(C(=O)N2)OC)(C5=CC=CC=C5N4)C(C)(C)C=C
SMILES (Isomeric) CC(=O)CC(C)(C)N1C=C(N=C1)C=C2C(=O)N3C4C(CC3(C(=O)N2)OC)(C5=CC=CC=C5N4)C(C)(C)C=C
InChI InChI=1S/C29H35N5O4/c1-8-26(3,4)28-16-29(38-7)25(37)32-22(13-19-15-33(17-30-19)27(5,6)14-18(2)35)23(36)34(29)24(28)31-21-12-10-9-11-20(21)28/h8-13,15,17,24,31H,1,14,16H2,2-7H3,(H,32,37)
InChI Key RULJMCDOZJZMNB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H35N5O4
Molecular Weight 517.60 g/mol
Exact Mass 517.26890461 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 7
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 7-Methoxy-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9781 97.81%
Caco-2 - 0.8306 83.06%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.4503 45.03%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8816 88.16%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8870 88.70%
P-glycoprotein inhibitior + 0.7813 78.13%
P-glycoprotein substrate + 0.7046 70.46%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 0.7968 79.68%
CYP2D6 substrate - 0.8890 88.90%
CYP3A4 inhibition - 0.6436 64.36%
CYP2C9 inhibition - 0.7118 71.18%
CYP2C19 inhibition - 0.6411 64.11%
CYP2D6 inhibition - 0.8899 88.99%
CYP1A2 inhibition - 0.6587 65.87%
CYP2C8 inhibition + 0.6212 62.12%
CYP inhibitory promiscuity + 0.6095 60.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5464 54.64%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9417 94.17%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8006 80.06%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6009 60.09%
Acute Oral Toxicity (c) III 0.5576 55.76%
Estrogen receptor binding + 0.6858 68.58%
Androgen receptor binding + 0.7935 79.35%
Thyroid receptor binding + 0.7336 73.36%
Glucocorticoid receptor binding + 0.7258 72.58%
Aromatase binding + 0.6877 68.77%
PPAR gamma + 0.7011 70.11%
Honey bee toxicity - 0.7943 79.43%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9510 95.10%

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 98.68% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.62% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.34% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.27% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 93.84% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.74% 93.00%
CHEMBL4208 P20618 Proteasome component C5 90.46% 90.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.54% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.63% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.09% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.45% 86.33%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.08% 80.78%
CHEMBL1937 Q92769 Histone deacetylase 2 84.81% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.58% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.42% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.54% 94.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.50% 88.56%

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 74433685
LOTUS LTS0066182
wikiData Q105245678