(+/-)-rigidoporine A

Details

• Internal ID: 39991e8b-5e42-4395-89b2-a6ce4557246f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 7-hydroxy-3-(hydroxymethyl)-5,5,7-trimethyl-6H-indolizin-8-one
• InChI: InChI=1S/C12H17NO3/c1-11(2)7-12(3,16)10(15)9-5-4-8(6-14)13(9)11/h4-5,14,16H,6-7H2,1-3H3
• InChI Key: AIJJKNFUTMNRDE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₃
• Molecular Weight: 223.27 g/mol
• Exact Mass: 223.12084340 g/mol
• Topological Polar Surface Area (TPSA): 62.50 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9797	97.97%
Caco-2	+	0.6893	68.93%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6999	69.99%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9048	90.48%
P-glycoprotein inhibitior	-	0.9590	95.90%
P-glycoprotein substrate	-	0.9067	90.67%
CYP3A4 substrate	-	0.5571	55.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7888	78.88%
CYP3A4 inhibition	-	0.7889	78.89%
CYP2C9 inhibition	-	0.8292	82.92%
CYP2C19 inhibition	-	0.7636	76.36%
CYP2D6 inhibition	-	0.8512	85.12%
CYP1A2 inhibition	-	0.6285	62.85%
CYP2C8 inhibition	-	0.9722	97.22%
CYP inhibitory promiscuity	-	0.6459	64.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6101	61.01%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.6393	63.93%
Skin irritation	-	0.7942	79.42%
Skin corrosion	-	0.9144	91.44%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8282	82.82%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7302	73.02%
skin sensitisation	-	0.8041	80.41%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5961	59.61%
Acute Oral Toxicity (c)	III	0.6542	65.42%
Estrogen receptor binding	-	0.7942	79.42%
Androgen receptor binding	+	0.5631	56.31%
Thyroid receptor binding	-	0.6611	66.11%
Glucocorticoid receptor binding	-	0.7301	73.01%
Aromatase binding	-	0.8286	82.86%
PPAR gamma	-	0.6813	68.13%
Honey bee toxicity	-	0.9817	98.17%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.8092	80.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	91.84%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.21%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.77%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.82%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682519
• LOTUS: LTS0247940
• wikiData: Q104912822