Brassicanal B

Details

• Internal ID: 9fba1ef9-9c13-47e5-bfa3-1e8fdacee62c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 1-hydroxy-1-methyl-2H-[1,3]thiazolo[3,2-a]indole-4-carbaldehyde
• InChI: InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3
• InChI Key: ZIEFIDANMCIAOW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁NO₂S
• Molecular Weight: 233.29 g/mol
• Exact Mass: 233.05104977 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• NSC638459
• 126654-63-5
• 1-hydroxy-1-methyl-2H-[1,3]thiazolo[3,2-a]indole-4-carbaldehyde
• 3-Hydroxy-3-methyl-2,3-dihydro[1,3]thiazolo[3,2-a]indole-9-carbaldehyde
• DTXSID20327241
• CHEBI:169627
• NSC-638459
• 1-hydroxy-1-methyl-2H-thiazolo[3,2-a]indole-4-carbaldehyde
• 2,3-Dihydro-3-hydroxy-3-methylthiazolo[3,2-a]indole-9-carboxaldehyde, 9CI
• 3-hydroxy-3-methyl-2H,3H-[1,3]thiazolo[3,2-a]indole-9-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.8747	87.47%
Blood Brain Barrier	+	0.8879	88.79%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5886	58.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9118	91.18%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8942	89.42%
P-glycoprotein inhibitior	-	0.9546	95.46%
P-glycoprotein substrate	-	0.9038	90.38%
CYP3A4 substrate	+	0.5601	56.01%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.9223	92.23%
CYP2C9 inhibition	-	0.7105	71.05%
CYP2C19 inhibition	-	0.5799	57.99%
CYP2D6 inhibition	-	0.9061	90.61%
CYP1A2 inhibition	+	0.6619	66.19%
CYP2C8 inhibition	-	0.8706	87.06%
CYP inhibitory promiscuity	-	0.6298	62.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	-	0.9854	98.54%
Eye irritation	+	0.9821	98.21%
Skin irritation	-	0.7556	75.56%
Skin corrosion	-	0.9092	90.92%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7046	70.46%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6700	67.00%
skin sensitisation	-	0.8192	81.92%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6482	64.82%
Acute Oral Toxicity (c)	III	0.5465	54.65%
Estrogen receptor binding	+	0.5494	54.94%
Androgen receptor binding	-	0.5779	57.79%
Thyroid receptor binding	+	0.5170	51.70%
Glucocorticoid receptor binding	-	0.5593	55.93%
Aromatase binding	-	0.7644	76.44%
PPAR gamma	-	0.4855	48.55%
Honey bee toxicity	-	0.9535	95.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.5867	58.67%

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	98.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.89%	98.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.39%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.43%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.14%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.21%	91.71%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.67%	85.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 368117
• LOTUS: LTS0228408
• wikiData: Q82088806