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Batzelline B

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 70e73de8-e1b0-4668-bab2-918f56b4f7da
Taxonomy Organoheterocyclic compounds > Indoles and derivatives
IUPAC Name 9-chloro-3-methylsulfanyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene-10,11-diol
SMILES (Canonical) CSC1=NC2=C(C(=C(C3=NCCC1=C23)Cl)O)O
SMILES (Isomeric) CSC1=NC2=C(C(=C(C3=NCCC1=C23)Cl)O)O
InChI InChI=1S/C11H9ClN2O2S/c1-17-11-4-2-3-13-7-5(4)8(14-11)10(16)9(15)6(7)12/h15-16H,2-3H2,1H3
InChI Key WDBVYQDGWBCZDK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C11H9ClN2O2S
Molecular Weight 268.72 g/mol
Exact Mass 268.0073264 g/mol
Topological Polar Surface Area (TPSA) 90.50 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.33
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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Pyrrolo(4,3,2-de)quinoline-7,8-dione, 6-chloro-1,3,4,5-tetrahydro-2-(methylthio)-
123064-90-4
SCHEMBL1229945

2D Structure

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2D Structure of Batzelline B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9768 97.68%
Caco-2 - 0.7461 74.61%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6475 64.75%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.9184 91.84%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.8570 85.70%
P-glycoprotein inhibitior - 0.9325 93.25%
P-glycoprotein substrate - 0.7615 76.15%
CYP3A4 substrate + 0.5587 55.87%
CYP2C9 substrate + 0.6006 60.06%
CYP2D6 substrate - 0.7958 79.58%
CYP3A4 inhibition + 0.6001 60.01%
CYP2C9 inhibition + 0.6169 61.69%
CYP2C19 inhibition + 0.6954 69.54%
CYP2D6 inhibition - 0.6816 68.16%
CYP1A2 inhibition + 0.7359 73.59%
CYP2C8 inhibition - 0.6790 67.90%
CYP inhibitory promiscuity + 0.9294 92.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8318 83.18%
Carcinogenicity (trinary) Non-required 0.5532 55.32%
Eye corrosion - 0.9793 97.93%
Eye irritation + 0.6201 62.01%
Skin irritation - 0.7491 74.91%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6189 61.89%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7956 79.56%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6842 68.42%
Acute Oral Toxicity (c) III 0.5801 58.01%
Estrogen receptor binding + 0.8423 84.23%
Androgen receptor binding + 0.6238 62.38%
Thyroid receptor binding + 0.6107 61.07%
Glucocorticoid receptor binding + 0.8631 86.31%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7929 79.29%
Honey bee toxicity - 0.8548 85.48%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8650 86.50%

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 90.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.65% 96.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.93% 95.64%

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 135438178
LOTUS LTS0119878
wikiData Q105302221