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(2R)-2-ethyl-13-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene

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 c6a7ded5-add2-4479-afdf-2ea531701d69
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins
IUPAC Name (2R)-2-ethyl-13-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene
SMILES (Canonical) CCC1CCCCCCCCC2=CC1=C(N2)C=C3C(=CC(=C4C=CC=N4)N3)OC
SMILES (Isomeric) CC[C@@H]1CCCCCCCCC2=CC1=C(N2)/C=C\3/C(=C/C(=C/4\C=CC=N4)/N3)OC
InChI InChI=1S/C25H33N3O/c1-3-18-11-8-6-4-5-7-9-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-10-14-26-21/h10,13-18,27-28H,3-9,11-12H2,1-2H3/b23-21-,24-16-/t18-/m1/s1
InChI Key LHGDELSTHOOWNP-YMTDNPRJSA-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 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-ethyl-13-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9942 99.42%
Caco-2 + 0.5206 52.06%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6145 61.45%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8844 88.44%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9818 98.18%
P-glycoprotein inhibitior + 0.8539 85.39%
P-glycoprotein substrate + 0.5776 57.76%
CYP3A4 substrate + 0.6236 62.36%
CYP2C9 substrate - 0.6052 60.52%
CYP2D6 substrate - 0.8307 83.07%
CYP3A4 inhibition - 0.7797 77.97%
CYP2C9 inhibition - 0.6895 68.95%
CYP2C19 inhibition - 0.5169 51.69%
CYP2D6 inhibition - 0.6198 61.98%
CYP1A2 inhibition + 0.6629 66.29%
CYP2C8 inhibition + 0.7829 78.29%
CYP inhibitory promiscuity + 0.9373 93.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6246 62.46%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9396 93.96%
Skin irritation - 0.7542 75.42%
Skin corrosion - 0.8954 89.54%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8886 88.86%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5752 57.52%
skin sensitisation - 0.8216 82.16%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9679 96.79%
Acute Oral Toxicity (c) III 0.5766 57.66%
Estrogen receptor binding + 0.8832 88.32%
Androgen receptor binding + 0.5211 52.11%
Thyroid receptor binding + 0.7503 75.03%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding + 0.6837 68.37%
PPAR gamma + 0.6404 64.04%
Honey bee toxicity - 0.8522 85.22%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9227 92.27%

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 98.71% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.79% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.68% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.29% 92.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.52% 91.11%
CHEMBL5747 Q92793 CREB-binding protein 91.40% 95.12%
CHEMBL2535 P11166 Glucose transporter 90.87% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.50% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.16% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.63% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.90% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.32% 86.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.30% 99.18%
CHEMBL3012 Q13946 Phosphodiesterase 7A 87.00% 99.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.45% 99.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.44% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.93% 95.56%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 83.33% 90.75%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 83.25% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.20% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.28% 95.56%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.13% 80.96%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.64% 85.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.99% 93.99%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.57% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.13% 94.00%

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 44521126
LOTUS LTS0208785
wikiData Q105151754