Rousselianone A

Details

• Internal ID: ccbfcf0b-3de7-4cb8-a730-86e5f4479eb0
• Taxonomy: Benzenoids > Phenalanes
• IUPAC Name: 2,2,4,9-tetrahydroxy-6-methyl-7-(3-methylbut-2-enoxy)phenalene-1,3-dione
• InChI: InChI=1S/C19H18O7/c1-8(2)4-5-26-12-7-11(21)15-16-13(12)9(3)6-10(20)14(16)17(22)19(24,25)18(15)23/h4,6-7,20-21,24-25H,5H2,1-3H3
• InChI Key: PPQRYVAHMXHVOC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₇
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.10525291 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8341	83.41%
OATP2B1 inhibitior	-	0.5679	56.79%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.8199	81.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7920	79.20%
P-glycoprotein inhibitior	-	0.8137	81.37%
P-glycoprotein substrate	-	0.9016	90.16%
CYP3A4 substrate	+	0.5196	51.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8254	82.54%
CYP3A4 inhibition	-	0.9212	92.12%
CYP2C9 inhibition	+	0.7573	75.73%
CYP2C19 inhibition	+	0.7203	72.03%
CYP2D6 inhibition	-	0.6671	66.71%
CYP1A2 inhibition	+	0.7990	79.90%
CYP2C8 inhibition	-	0.6871	68.71%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9311	93.11%
Carcinogenicity (trinary)	Non-required	0.6761	67.61%
Eye corrosion	-	0.9936	99.36%
Eye irritation	+	0.5710	57.10%
Skin irritation	-	0.7640	76.40%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5426	54.26%
Micronuclear	-	0.5326	53.26%
Hepatotoxicity	+	0.6479	64.79%
skin sensitisation	-	0.6425	64.25%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6520	65.20%
Acute Oral Toxicity (c)	III	0.6114	61.14%
Estrogen receptor binding	+	0.8391	83.91%
Androgen receptor binding	+	0.5966	59.66%
Thyroid receptor binding	-	0.5755	57.55%
Glucocorticoid receptor binding	+	0.8083	80.83%
Aromatase binding	+	0.7282	72.82%
PPAR gamma	+	0.7812	78.12%
Honey bee toxicity	-	0.8891	88.91%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.37%	94.45%
CHEMBL4208	P20618	Proteasome component C5	91.04%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	90.61%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.69%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.28%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.24%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.49%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.07%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.05%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.58%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.52%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.97%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.77%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.27%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101656818
• LOTUS: LTS0151901
• wikiData: Q77502271