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13-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-2-(2-methylpropyl)-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 b93ddefb-f8d5-43fd-ba27-9f474b568f46
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins
IUPAC Name 13-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-2-(2-methylpropyl)-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H37N3O/c1-19(2)15-20-11-8-6-4-5-7-9-12-21-16-22(20)24(29-21)17-26-27(31-3)18-25(30-26)23-13-10-14-28-23/h10,13-14,16-20,29-30H,4-9,11-12,15H2,1-3H3/b25-23-,26-17-
InChI Key FZOGNJSRIPZZCX-ZDSFCLCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H37N3O
Molecular Weight 419.60 g/mol
Exact Mass 419.293662812 g/mol
Topological Polar Surface Area (TPSA) 49.40 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]-2-(2-methylpropyl)-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 + 0.9901 99.01%
Caco-2 - 0.5552 55.52%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6882 68.82%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.9039 90.39%
P-glycoprotein substrate + 0.6497 64.97%
CYP3A4 substrate + 0.6274 62.74%
CYP2C9 substrate - 0.6052 60.52%
CYP2D6 substrate - 0.8307 83.07%
CYP3A4 inhibition - 0.6211 62.11%
CYP2C9 inhibition - 0.6328 63.28%
CYP2C19 inhibition + 0.5195 51.95%
CYP2D6 inhibition - 0.6836 68.36%
CYP1A2 inhibition + 0.6020 60.20%
CYP2C8 inhibition + 0.6696 66.96%
CYP inhibitory promiscuity + 0.9396 93.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6052 60.52%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.7618 76.18%
Skin corrosion - 0.8959 89.59%
Ames mutagenesis - 0.7078 70.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7439 74.39%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5074 50.74%
skin sensitisation - 0.8206 82.06%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9627 96.27%
Acute Oral Toxicity (c) III 0.5808 58.08%
Estrogen receptor binding + 0.8110 81.10%
Androgen receptor binding + 0.6107 61.07%
Thyroid receptor binding + 0.7547 75.47%
Glucocorticoid receptor binding + 0.7923 79.23%
Aromatase binding + 0.7380 73.80%
PPAR gamma + 0.7174 71.74%
Honey bee toxicity - 0.8504 85.04%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9240 92.40%

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 99.07% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.48% 94.45%
CHEMBL5747 Q92793 CREB-binding protein 94.68% 95.12%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.04% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.08% 92.62%
CHEMBL2535 P11166 Glucose transporter 92.89% 98.75%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.86% 97.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.42% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.09% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.76% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.47% 92.88%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.28% 95.56%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.20% 85.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.07% 97.09%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.79% 80.96%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.34% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.89% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.21% 93.99%
CHEMBL3012 Q13946 Phosphodiesterase 7A 84.88% 99.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.04% 89.44%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.55% 85.14%
CHEMBL1873 P00750 Tissue-type plasminogen activator 82.47% 93.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.29% 89.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.74% 89.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.56% 100.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.50% 95.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.96% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.82% 92.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.15% 93.00%

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 50985825
LOTUS LTS0221828
wikiData Q105005070