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4-butyl-2-[(Z)-[(5E)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole

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 d2413ca6-574a-4565-ac68-a160f26e4291
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins
IUPAC Name 4-butyl-2-[(Z)-[(5E)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-21-20(18)15-19(27-21)16-24-25(29-2)17-23(28-24)22-13-9-14-26-22/h9,13-18,27-28H,3-8,10-12H2,1-2H3/b23-22+,24-16-
InChI Key GLQYXCDRQWZZRN-ZOUMRCCMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H33N3O
Molecular Weight 391.50 g/mol
Exact Mass 391.262362685 g/mol
Topological Polar Surface Area (TPSA) 49.40 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-butyl-2-[(Z)-[(5E)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 + 0.4925 49.25%
Blood Brain Barrier + 0.8038 80.38%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5532 55.32%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.8574 85.74%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.9858 98.58%
P-glycoprotein inhibitior + 0.8872 88.72%
P-glycoprotein substrate + 0.6690 66.90%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8130 81.30%
CYP3A4 inhibition - 0.6822 68.22%
CYP2C9 inhibition - 0.6688 66.88%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.6574 65.74%
CYP1A2 inhibition + 0.6465 64.65%
CYP2C8 inhibition + 0.8230 82.30%
CYP inhibitory promiscuity + 0.9365 93.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6271 62.71%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9303 93.03%
Skin irritation - 0.7544 75.44%
Skin corrosion - 0.8961 89.61%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8119 81.19%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5822 58.22%
skin sensitisation - 0.8198 81.98%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.9023 90.23%
Acute Oral Toxicity (c) III 0.5505 55.05%
Estrogen receptor binding + 0.8581 85.81%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.7168 71.68%
Glucocorticoid receptor binding + 0.8037 80.37%
Aromatase binding + 0.6768 67.68%
PPAR gamma + 0.7219 72.19%
Honey bee toxicity - 0.8923 89.23%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9540 95.40%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.06% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.95% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.77% 92.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.12% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.91% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.73% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.51% 92.88%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.40% 99.18%
CHEMBL2535 P11166 Glucose transporter 89.72% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.72% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 88.91% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.53% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.31% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.42% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.77% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.25% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.79% 93.56%
CHEMBL5747 Q92793 CREB-binding protein 84.46% 95.12%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.92% 96.09%
CHEMBL3012 Q13946 Phosphodiesterase 7A 82.92% 99.29%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.32% 97.23%
CHEMBL230 P35354 Cyclooxygenase-2 82.22% 89.63%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.60% 92.68%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.45% 92.38%
CHEMBL259 P32245 Melanocortin receptor 4 80.18% 95.38%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.12% 91.81%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.00% 91.71%

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 5476630
LOTUS LTS0037600
wikiData Q105011208