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janussine 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 843da5a2-5616-4e16-a9cb-c2982d1cc31e
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 20-methyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol
SMILES (Canonical) CC1C2=CN3CCC4=C(C3CC2CC5C6N1C7=CC=CC=C7C6CCN5)NC8=C4C=C(C=C8)O
SMILES (Isomeric) CC1C2=CN3CCC4=C(C3CC2CC5C6N1C7=CC=CC=C7C6CCN5)NC8=C4C=C(C=C8)O
InChI InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3
InChI Key VNSRPOPXZODCJM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H32N4O
Molecular Weight 452.60 g/mol
Exact Mass 452.25761166 g/mol
Topological Polar Surface Area (TPSA) 54.50 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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CHEMBL529211

2D Structure

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2D Structure of janussine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 - 0.6446 64.46%
Blood Brain Barrier + 0.8257 82.57%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6227 62.27%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8244 82.44%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.9673 96.73%
P-glycoprotein inhibitior + 0.9273 92.73%
P-glycoprotein substrate + 0.7521 75.21%
CYP3A4 substrate + 0.7100 71.00%
CYP2C9 substrate - 0.5960 59.60%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition - 0.7369 73.69%
CYP2C9 inhibition - 0.8004 80.04%
CYP2C19 inhibition - 0.7966 79.66%
CYP2D6 inhibition + 0.5600 56.00%
CYP1A2 inhibition + 0.6659 66.59%
CYP2C8 inhibition + 0.7368 73.68%
CYP inhibitory promiscuity + 0.7378 73.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6341 63.41%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9916 99.16%
Skin irritation - 0.7406 74.06%
Skin corrosion - 0.9131 91.31%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9013 90.13%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5100 51.00%
skin sensitisation - 0.8402 84.02%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8505 85.05%
Acute Oral Toxicity (c) III 0.5764 57.64%
Estrogen receptor binding + 0.7580 75.80%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding + 0.6010 60.10%
Glucocorticoid receptor binding + 0.5967 59.67%
Aromatase binding - 0.5755 57.55%
PPAR gamma + 0.5590 55.90%
Honey bee toxicity - 0.8307 83.07%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8498 84.98%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.01% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.69% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.29% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 94.80% 95.62%
CHEMBL2535 P11166 Glucose transporter 94.40% 98.75%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 94.38% 96.42%
CHEMBL228 P31645 Serotonin transporter 93.55% 95.51%
CHEMBL206 P03372 Estrogen receptor alpha 93.49% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.42% 91.71%
CHEMBL2581 P07339 Cathepsin D 93.39% 98.95%
CHEMBL240 Q12809 HERG 92.47% 89.76%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 92.32% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 91.90% 91.49%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 91.58% 90.24%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 90.76% 97.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.05% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.57% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.96% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.03% 99.23%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.56% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.95% 95.89%
CHEMBL5028 O14672 ADAM10 83.88% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.36% 92.94%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.36% 91.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.97% 82.69%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.71% 91.65%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.25% 93.04%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.87% 92.67%
CHEMBL2056 P21728 Dopamine D1 receptor 81.72% 91.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.63% 82.38%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.53% 88.56%
CHEMBL222 P23975 Norepinephrine transporter 80.88% 96.06%
CHEMBL238 Q01959 Dopamine transporter 80.04% 95.88%

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.
Strychnos johnsonii

Cross-Links

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PubChem 44559873
LOTUS LTS0024330
wikiData Q105289903