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Jusbetonin

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 d314c1b8-3174-4574-adf2-b1ceaeefe550
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Indoloquinolines
IUPAC Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(10H-indolo[3,2-b]quinolin-9-yloxy)oxane-3,4,5-triol
SMILES (Canonical) C1=CC=C2C(=C1)C=C3C(=N2)C4=C(N3)C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) C1=CC=C2C(=C1)C=C3C(=N2)C4=C(N3)C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI InChI=1S/C21H20N2O6/c24-9-15-18(25)19(26)20(27)21(29-15)28-14-7-3-5-11-16-13(23-17(11)14)8-10-4-1-2-6-12(10)22-16/h1-8,15,18-21,23-27H,9H2/t15-,18-,19+,20-,21-/m1/s1
InChI Key SRDJZKPJNJDIHB-CMWLGVBASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C21H20N2O6
Molecular Weight 396.40 g/mol
Exact Mass 396.13213636 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.05
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(10H-indolo(3,2-b)quinolin-9-yloxy)oxane-3,4,5-triol
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(10H-indolo[3,2-b]quinolin-9-yloxy)oxane-3,4,5-triol
RefChem:150651

2D Structure

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2D Structure of Jusbetonin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4704 47.04%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.3523 35.23%
OATP2B1 inhibitior - 0.8457 84.57%
OATP1B1 inhibitior + 0.9263 92.63%
OATP1B3 inhibitior + 0.9482 94.82%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8064 80.64%
P-glycoprotein inhibitior - 0.6355 63.55%
P-glycoprotein substrate - 0.8534 85.34%
CYP3A4 substrate + 0.6234 62.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.9074 90.74%
CYP2C9 inhibition - 0.8772 87.72%
CYP2C19 inhibition - 0.8396 83.96%
CYP2D6 inhibition - 0.8394 83.94%
CYP1A2 inhibition - 0.5175 51.75%
CYP2C8 inhibition + 0.7857 78.57%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6404 64.04%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.8150 81.50%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4038 40.38%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5976 59.76%
skin sensitisation - 0.8713 87.13%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7855 78.55%
Acute Oral Toxicity (c) III 0.6087 60.87%
Estrogen receptor binding + 0.7030 70.30%
Androgen receptor binding + 0.7043 70.43%
Thyroid receptor binding + 0.7164 71.64%
Glucocorticoid receptor binding + 0.6571 65.71%
Aromatase binding + 0.8079 80.79%
PPAR gamma + 0.7510 75.10%
Honey bee toxicity - 0.8012 80.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.6966 69.66%

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 98.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.95% 94.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 94.71% 89.44%
CHEMBL220 P22303 Acetylcholinesterase 94.45% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.86% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.48% 91.71%
CHEMBL2581 P07339 Cathepsin D 91.36% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.72% 94.73%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.62% 85.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.57% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.00% 95.93%
CHEMBL4302 P08183 P-glycoprotein 1 87.82% 92.98%
CHEMBL1937 Q92769 Histone deacetylase 2 87.49% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.09% 85.14%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.00% 89.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.39% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.33% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.00% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.91% 92.62%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.34% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.91% 96.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.88% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.35% 95.83%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.24% 94.23%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.91% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.46% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.92% 95.78%

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.
There are no matching plants.

Cross-Links

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PubChem 21576272
LOTUS LTS0166176
wikiData Q105258953