Convolutamydine E

Details

• Internal ID: 2e102e7e-05dd-45c5-8244-efa2dceffb76
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: (3R)-4,6-dibromo-3-hydroxy-3-(2-hydroxyethyl)-1H-indol-2-one
• InChI: InChI=1S/C10H9Br2NO3/c11-5-3-6(12)8-7(4-5)13-9(15)10(8,16)1-2-14/h3-4,14,16H,1-2H2,(H,13,15)/t10-/m1/s1
• InChI Key: CXEROTKXYOBRLT-SNVBAGLBSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉Br₂NO₃
• Molecular Weight: 350.99 g/mol
• Exact Mass: 350.89287 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• (3R)-4,6-Dibromo-3-hydroxy-3-(2-hydroxyethyl)-1H-indol-2-one
• RefChem:127833
• 4,6-dibromo-3-hydroxy-3-(2-hydroxyethyl)-1H-indol-2-one
• SCHEMBL16525519

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9703	97.03%
Caco-2	+	0.6046	60.46%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7087	70.87%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9083	90.83%
P-glycoprotein inhibitior	-	0.9772	97.72%
P-glycoprotein substrate	-	0.8314	83.14%
CYP3A4 substrate	-	0.5860	58.60%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7709	77.09%
CYP3A4 inhibition	-	0.9485	94.85%
CYP2C9 inhibition	-	0.8129	81.29%
CYP2C19 inhibition	-	0.5967	59.67%
CYP2D6 inhibition	-	0.8984	89.84%
CYP1A2 inhibition	-	0.6052	60.52%
CYP2C8 inhibition	-	0.9025	90.25%
CYP inhibitory promiscuity	-	0.6164	61.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8404	84.04%
Carcinogenicity (trinary)	Non-required	0.5671	56.71%
Eye corrosion	-	0.9876	98.76%
Eye irritation	+	0.6682	66.82%
Skin irritation	-	0.7764	77.64%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6818	68.18%
Micronuclear	+	0.7206	72.06%
Hepatotoxicity	+	0.6059	60.59%
skin sensitisation	-	0.8168	81.68%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5851	58.51%
Acute Oral Toxicity (c)	III	0.6269	62.69%
Estrogen receptor binding	+	0.5690	56.90%
Androgen receptor binding	+	0.6369	63.69%
Thyroid receptor binding	+	0.6205	62.05%
Glucocorticoid receptor binding	+	0.7637	76.37%
Aromatase binding	-	0.6393	63.93%
PPAR gamma	+	0.6471	64.71%
Honey bee toxicity	-	0.9459	94.59%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.7950	79.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.11%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.71%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	89.28%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.64%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.24%	85.14%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.19%	80.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.20%	89.34%
CHEMBL4208	P20618	Proteasome component C5	80.11%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11573866
• LOTUS: LTS0271778
• wikiData: Q104971798