Pterocellin C

Details

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Internal ID 0065234b-2762-4489-a0fb-32adb854f219
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives
IUPAC Name 8-methoxy-1-(2-methylpropyl)-6-(5-oxohexyl)pyrido[4,3-b]indolizine-5,7-dione
SMILES (Canonical) CC(C)CC1=NC=CC2=C1N3C=C(C(=O)C(=C3C2=O)CCCCC(=O)C)OC
SMILES (Isomeric) CC(C)CC1=NC=CC2=C1N3C=C(C(=O)C(=C3C2=O)CCCCC(=O)C)OC
InChI InChI=1S/C22H26N2O4/c1-13(2)11-17-19-16(9-10-23-17)22(27)20-15(8-6-5-7-14(3)25)21(26)18(28-4)12-24(19)20/h9-10,12-13H,5-8,11H2,1-4H3
InChI Key AMAJESHGZRCEHZ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26N2O4
Molecular Weight 382.50 g/mol
Exact Mass 382.18925731 g/mol
Topological Polar Surface Area (TPSA) 76.60 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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CHEMBL402176

2D Structure

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2D Structure of Pterocellin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9623 96.23%
Caco-2 + 0.5260 52.60%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.7878 78.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9204 92.04%
OATP1B3 inhibitior + 0.9111 91.11%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7726 77.26%
P-glycoprotein inhibitior + 0.7241 72.41%
P-glycoprotein substrate + 0.6333 63.33%
CYP3A4 substrate + 0.6092 60.92%
CYP2C9 substrate - 0.5000 50.00%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition - 0.7405 74.05%
CYP2C9 inhibition - 0.8412 84.12%
CYP2C19 inhibition - 0.7282 72.82%
CYP2D6 inhibition - 0.7377 73.77%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.5910 59.10%
CYP inhibitory promiscuity + 0.5454 54.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5682 56.82%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9740 97.40%
Skin irritation - 0.8118 81.18%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6809 68.09%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.9018 90.18%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7686 76.86%
Acute Oral Toxicity (c) III 0.7961 79.61%
Estrogen receptor binding + 0.5478 54.78%
Androgen receptor binding - 0.5669 56.69%
Thyroid receptor binding + 0.5821 58.21%
Glucocorticoid receptor binding + 0.8583 85.83%
Aromatase binding + 0.5661 56.61%
PPAR gamma + 0.7771 77.71%
Honey bee toxicity - 0.8937 89.37%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9032 90.32%

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 99.10% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.64% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.12% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.74% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.55% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.60% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.22% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.28% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.53% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.18% 95.17%
CHEMBL4208 P20618 Proteasome component C5 88.04% 90.00%
CHEMBL2535 P11166 Glucose transporter 87.34% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.46% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.66% 95.34%
CHEMBL3401 O75469 Pregnane X receptor 82.17% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.08% 89.62%
CHEMBL202 P00374 Dihydrofolate reductase 82.01% 89.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.25% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Chaenomeles sinensis
Neorautanenia mitis

Cross-Links

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PubChem 24770104
NPASS NPC46895
LOTUS LTS0124750
wikiData Q104914483