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Picrasidine M

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 d8f74467-da13-4608-85f8-29bb91d55c02
Taxonomy Alkaloids and derivatives > Indolonaphthyridine alkaloids
IUPAC Name 6-[2-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione
SMILES (Canonical) COC1=CC=CC2=C1NC3=C2C(=CN=C3CCN4C=CC5=C6C4=CC(=O)C(=O)N6C7=CC=CC=C57)OC
SMILES (Isomeric) COC1=CC=CC2=C1NC3=C2C(=CN=C3CCN4C=CC5=C6C4=CC(=O)C(=O)N6C7=CC=CC=C57)OC
InChI InChI=1S/C29H22N4O4/c1-36-23-9-5-7-18-25-24(37-2)15-30-19(27(25)31-26(18)23)11-13-32-12-10-17-16-6-3-4-8-20(16)33-28(17)21(32)14-22(34)29(33)35/h3-10,12,14-15,31H,11,13H2,1-2H3
InChI Key RXCDWRJHTVZARX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H22N4O4
Molecular Weight 490.50 g/mol
Exact Mass 490.16410520 g/mol
Topological Polar Surface Area (TPSA) 89.40 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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99964-79-1
3-(2-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)ethyl)-3H-indolo[3,2,1-de][1,5]naphthyridine-5,6-dione
3-[2-(4,8-Dimethoxy-9H-pyrido[3,4-b]indol-1-yl)ethyl]-3H-indolo[3,2,1-de][1,5]naphthyridine-5,6-dione
CHEMBL3401863
AKOS040746233
6-[2-(4,8-Dimethoxy-9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione

2D Structure

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2D Structure of Picrasidine M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8586 85.86%
Caco-2 - 0.7839 78.39%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.8112 81.12%
OATP2B1 inhibitior - 0.8500 85.00%
OATP1B1 inhibitior + 0.9032 90.32%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6204 62.04%
BSEP inhibitior + 0.8976 89.76%
P-glycoprotein inhibitior + 0.8879 88.79%
P-glycoprotein substrate + 0.7455 74.55%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 0.5764 57.64%
CYP2D6 substrate - 0.8076 80.76%
CYP3A4 inhibition + 0.7349 73.49%
CYP2C9 inhibition - 0.5311 53.11%
CYP2C19 inhibition + 0.5232 52.32%
CYP2D6 inhibition - 0.8882 88.82%
CYP1A2 inhibition - 0.5256 52.56%
CYP2C8 inhibition + 0.8258 82.58%
CYP inhibitory promiscuity + 0.8654 86.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6582 65.82%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9660 96.60%
Skin irritation - 0.8292 82.92%
Skin corrosion - 0.9583 95.83%
Ames mutagenesis + 0.7146 71.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7550 75.50%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.9390 93.90%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7466 74.66%
Acute Oral Toxicity (c) III 0.7426 74.26%
Estrogen receptor binding + 0.8235 82.35%
Androgen receptor binding + 0.7979 79.79%
Thyroid receptor binding + 0.7606 76.06%
Glucocorticoid receptor binding + 0.8824 88.24%
Aromatase binding + 0.6811 68.11%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.7152 71.52%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.4844 48.44%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 99.26% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.65% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 97.44% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.19% 94.00%
CHEMBL2535 P11166 Glucose transporter 97.12% 98.75%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.72% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.12% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 93.20% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.05% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.73% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.67% 95.50%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.47% 85.49%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.95% 89.44%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 88.78% 95.50%
CHEMBL1781 P11387 DNA topoisomerase I 87.61% 97.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.95% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 85.21% 94.73%
CHEMBL4302 P08183 P-glycoprotein 1 84.00% 92.98%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.83% 99.23%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 83.11% 95.39%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.07% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.19% 99.17%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.02% 92.67%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.99% 96.39%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.82% 96.67%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.61% 92.38%
CHEMBL1255126 O15151 Protein Mdm4 81.12% 90.20%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.88% 97.25%
CHEMBL4208 P20618 Proteasome component C5 80.15% 90.00%
CHEMBL1907 P15144 Aminopeptidase N 80.06% 93.31%

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 5320555
NPASS NPC26543
LOTUS LTS0125551
wikiData Q105246923