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Picrasidine A

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 4ef0f1b7-33ac-4cad-9586-6988353d9fe4
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name 3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H22N4O3/c1-33-21-9-5-7-17-23-22(34-2)14-29-19(26(23)31-24(17)21)10-11-20(32)27-25-16(12-13-28-27)15-6-3-4-8-18(15)30-25/h3-9,12-14,30-31H,10-11H2,1-2H3
InChI Key MSRXRROCBIUJCG-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C27H22N4O3
Molecular Weight 450.50 g/mol
Exact Mass 450.16919058 g/mol
Topological Polar Surface Area (TPSA) 92.90 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.58
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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82652-20-8
3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-one
3-(4,8-Dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)-1-propanone
orb1992440
CHEMBL2229722
MSRXRROCBIUJCG-UHFFFAOYSA-
HDA65220
AKOS032948593
1-Propanone,3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)-
InChI=1/C27H22N4O3/c1-33-21-9-5-7-17-23-22(34-2)14-29-19(26(23)31-24(17)21)10-11-20(32)27-25-16(12-13-28-27)15-6-3-4-8-18(15)30-25/h3-9,12-14,30-31H,10-11H2,1-2H3

2D Structure

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2D Structure of Picrasidine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 - 0.6887 68.87%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.9186 91.86%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8958 89.58%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6067 60.67%
BSEP inhibitior + 0.9816 98.16%
P-glycoprotein inhibitior + 0.8890 88.90%
P-glycoprotein substrate + 0.6868 68.68%
CYP3A4 substrate + 0.6821 68.21%
CYP2C9 substrate - 0.5735 57.35%
CYP2D6 substrate - 0.7804 78.04%
CYP3A4 inhibition - 0.5085 50.85%
CYP2C9 inhibition - 0.7964 79.64%
CYP2C19 inhibition - 0.5621 56.21%
CYP2D6 inhibition - 0.6869 68.69%
CYP1A2 inhibition + 0.7285 72.85%
CYP2C8 inhibition + 0.8774 87.74%
CYP inhibitory promiscuity + 0.8610 86.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6196 61.96%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9392 93.92%
Skin irritation - 0.8436 84.36%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7729 77.29%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5273 52.73%
skin sensitisation - 0.9143 91.43%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7532 75.32%
Acute Oral Toxicity (c) III 0.6867 68.67%
Estrogen receptor binding + 0.8933 89.33%
Androgen receptor binding + 0.7625 76.25%
Thyroid receptor binding + 0.7490 74.90%
Glucocorticoid receptor binding + 0.8828 88.28%
Aromatase binding + 0.6261 62.61%
PPAR gamma + 0.8407 84.07%
Honey bee toxicity - 0.7346 73.46%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.8554 85.54%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL2535 P11166 Glucose transporter 94.23% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.06% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.78% 94.00%
CHEMBL1907 P15144 Aminopeptidase N 91.46% 93.31%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.92% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.44% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.37% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.18% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.18% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.92% 93.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.85% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 88.77% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.60% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.45% 96.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.18% 92.67%
CHEMBL1781 P11387 DNA topoisomerase I 86.69% 97.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.69% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.07% 95.50%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 85.86% 93.24%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.74% 92.29%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 81.32% 95.48%
CHEMBL1255126 O15151 Protein Mdm4 81.06% 90.20%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.11% 92.62%

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.
Picrasma quassioides

Cross-Links

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PubChem 5315686
NPASS NPC53534
LOTUS LTS0160458
wikiData Q105171362