Dichotocejpin A

Details

• Internal ID: 44d6266c-9d3c-4cc6-9fce-88bb710006bd
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
• IUPAC Name: (3R)-3-(hydroxymethyl)-2-methyl-3-methylsulfanylpyrazino[1,2-a]indole-1,4-dione
• InChI: InChI=1S/C14H14N2O3S/c1-15-12(18)11-7-9-5-3-4-6-10(9)16(11)13(19)14(15,8-17)20-2/h3-7,17H,8H2,1-2H3/t14-/m1/s1
• InChI Key: PAABWTWUNOZLLI-CQSZACIVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄N₂O₃S
• Molecular Weight: 290.34 g/mol
• Exact Mass: 290.07251349 g/mol
• Topological Polar Surface Area (TPSA): 87.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8935	89.35%
Caco-2	+	0.7857	78.57%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6395	63.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8854	88.54%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7899	78.99%
BSEP inhibitior	-	0.8177	81.77%
P-glycoprotein inhibitior	-	0.9447	94.47%
P-glycoprotein substrate	-	0.8485	84.85%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8470	84.70%
CYP3A4 inhibition	-	0.7999	79.99%
CYP2C9 inhibition	-	0.6169	61.69%
CYP2C19 inhibition	-	0.6197	61.97%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.5711	57.11%
CYP2C8 inhibition	-	0.8466	84.66%
CYP inhibitory promiscuity	-	0.7053	70.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6585	65.85%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9633	96.33%
Skin irritation	-	0.7911	79.11%
Skin corrosion	-	0.9363	93.63%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5994	59.94%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6441	64.41%
skin sensitisation	-	0.8626	86.26%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5978	59.78%
Acute Oral Toxicity (c)	III	0.6373	63.73%
Estrogen receptor binding	+	0.6912	69.12%
Androgen receptor binding	-	0.5109	51.09%
Thyroid receptor binding	-	0.5191	51.91%
Glucocorticoid receptor binding	-	0.5082	50.82%
Aromatase binding	+	0.8030	80.30%
PPAR gamma	+	0.6701	67.01%
Honey bee toxicity	-	0.9526	95.26%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7265	72.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.18%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	92.33%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.94%	85.14%
CHEMBL4208	P20618	Proteasome component C5	85.59%	90.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.74%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587073
• LOTUS: LTS0097708
• wikiData: Q77520884