Dichotocejpin B

Details

• Internal ID: 0db08bde-0929-4b15-8f01-88fb67e37a96
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [(5aS,6S,10aR)-10a-hydroxy-2-methyl-3-methylidene-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] acetate
• InChI: InChI=1S/C15H16N2O5/c1-8-13(19)17-12-10(5-4-6-11(12)22-9(2)18)7-15(17,21)14(20)16(8)3/h4-6,11-12,21H,1,7H2,2-3H3/t11-,12-,15+/m0/s1
• InChI Key: NRCIYWRYSKBDSB-SLEUVZQESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆N₂O₅
• Molecular Weight: 304.30 g/mol
• Exact Mass: 304.10592162 g/mol
• Topological Polar Surface Area (TPSA): 87.20 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.31
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9033	90.33%
Caco-2	+	0.5692	56.92%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4939	49.39%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8318	83.18%
BSEP inhibitior	-	0.7903	79.03%
P-glycoprotein inhibitior	-	0.8878	88.78%
P-glycoprotein substrate	-	0.6331	63.31%
CYP3A4 substrate	+	0.6167	61.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8725	87.25%
CYP3A4 inhibition	-	0.7173	71.73%
CYP2C9 inhibition	-	0.7405	74.05%
CYP2C19 inhibition	-	0.7842	78.42%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.7861	78.61%
CYP2C8 inhibition	-	0.8213	82.13%
CYP inhibitory promiscuity	-	0.7799	77.99%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4203	42.03%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9719	97.19%
Skin irritation	-	0.7623	76.23%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5507	55.07%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.8596	85.96%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4866	48.66%
Acute Oral Toxicity (c)	III	0.5178	51.78%
Estrogen receptor binding	+	0.5539	55.39%
Androgen receptor binding	+	0.6281	62.81%
Thyroid receptor binding	+	0.5430	54.30%
Glucocorticoid receptor binding	+	0.6149	61.49%
Aromatase binding	-	0.6595	65.95%
PPAR gamma	-	0.5800	58.00%
Honey bee toxicity	-	0.7515	75.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6150	61.50%
Fish aquatic toxicity	-	0.4596	45.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.39%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.29%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.68%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.92%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.25%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.73%	96.77%
CHEMBL4208	P20618	Proteasome component C5	83.60%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.91%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.68%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585637
• LOTUS: LTS0124997
• wikiData: Q77484132