Brassicanal A

Details

• Internal ID: 2948e1cd-cfad-4cb2-bb72-6f338116d387
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 2-methylsulfanyl-1H-indole-3-carbaldehyde
• SMILES (Canonical): CSC1=C(C2=CC=CC=C2N1)C=O
• SMILES (Isomeric): CSC1=C(C2=CC=CC=C2N1)C=O
• InChI: InChI=1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3
• InChI Key: QSSMEVWVRIEBSR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NOS
• Molecular Weight: 191.25 g/mol
• Exact Mass: 191.04048508 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 2-methylsulfanyl-1H-indole-3-carbaldehyde
• 113866-44-7
• C11048
• 2-(Methylthio)-1H-indole-3-carbaldehyde
• AC1L9DYB
• CTK8G6028
• CHEBI:3167
• DTXSID701317621
• Q27105970

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5619	56.19%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5346	53.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8244	82.44%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7631	76.31%
P-glycoprotein inhibitior	-	0.9726	97.26%
P-glycoprotein substrate	-	0.9140	91.40%
CYP3A4 substrate	-	0.5645	56.45%
CYP2C9 substrate	-	0.7914	79.14%
CYP2D6 substrate	-	0.8191	81.91%
CYP3A4 inhibition	-	0.8720	87.20%
CYP2C9 inhibition	+	0.5978	59.78%
CYP2C19 inhibition	+	0.8277	82.77%
CYP2D6 inhibition	-	0.8797	87.97%
CYP1A2 inhibition	+	0.9527	95.27%
CYP2C8 inhibition	-	0.8122	81.22%
CYP inhibitory promiscuity	+	0.6629	66.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8310	83.10%
Carcinogenicity (trinary)	Non-required	0.5621	56.21%
Eye corrosion	-	0.9782	97.82%
Eye irritation	+	0.9922	99.22%
Skin irritation	-	0.5329	53.29%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7208	72.08%
Micronuclear	+	0.7359	73.59%
Hepatotoxicity	+	0.5573	55.73%
skin sensitisation	-	0.7976	79.76%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6275	62.75%
Acute Oral Toxicity (c)	III	0.6531	65.31%
Estrogen receptor binding	-	0.7056	70.56%
Androgen receptor binding	+	0.5415	54.15%
Thyroid receptor binding	-	0.6398	63.98%
Glucocorticoid receptor binding	-	0.7846	78.46%
Aromatase binding	-	0.6433	64.33%
PPAR gamma	+	0.6602	66.02%
Honey bee toxicity	-	0.9081	90.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.7805	78.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.71%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.73%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.34%	98.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.57%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	83.60%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.34%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.99%	91.71%
CHEMBL255	P29275	Adenosine A2b receptor	80.86%	98.59%

Plants that contains it

• Brassica oleracea

Cross-Links

• PubChem: 443054
• LOTUS: LTS0002114
• wikiData: Q27105970