Mysorenone C

Details

• Internal ID: 8c156aed-1d22-46e0-8ef8-e091dce8089f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (1Z)-1-hydroxy-5,5-dimethyl-1-phenylhepta-1,6-diene-3,4-dione
• InChI: InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-10,16H,1H2,2-3H3/b12-10-
• InChI Key: PJGXSGJFZMMTHH-BENRWUELSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	+	0.9306	93.06%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8614	86.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7727	77.27%
P-glycoprotein inhibitior	-	0.8822	88.22%
P-glycoprotein substrate	-	0.9579	95.79%
CYP3A4 substrate	-	0.6201	62.01%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8794	87.94%
CYP3A4 inhibition	-	0.6589	65.89%
CYP2C9 inhibition	-	0.5447	54.47%
CYP2C19 inhibition	-	0.7996	79.96%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.8301	83.01%
CYP2C8 inhibition	-	0.7035	70.35%
CYP inhibitory promiscuity	-	0.8555	85.55%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.5462	54.62%
Carcinogenicity (trinary)	Non-required	0.6938	69.38%
Eye corrosion	-	0.6272	62.72%
Eye irritation	+	0.8985	89.85%
Skin irritation	+	0.6568	65.68%
Skin corrosion	-	0.8449	84.49%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6903	69.03%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	+	0.8916	89.16%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.6120	61.20%
Estrogen receptor binding	+	0.6724	67.24%
Androgen receptor binding	-	0.5902	59.02%
Thyroid receptor binding	+	0.5838	58.38%
Glucocorticoid receptor binding	-	0.5280	52.80%
Aromatase binding	+	0.7071	70.71%
PPAR gamma	-	0.5412	54.12%
Honey bee toxicity	-	0.9483	94.83%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9683	96.83%

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	93.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.16%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.39%	94.62%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	84.43%	98.33%
CHEMBL3401	O75469	Pregnane X receptor	80.35%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163184437
• LOTUS: LTS0242566
• wikiData: Q105209954