Ustilaginoidin P

Details

• Internal ID: 9b10f1e4-e953-41ab-a544-127bb7988729
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 4,5,6-trihydroxy-2,3-dimethyl-9-(4,5,6-trihydroxy-2-methyl-8-oxobenzo[g]chromen-9-yl)benzo[g]chromen-8-one
• InChI: InChI=1S/C29H20O10/c1-9-4-14(30)25-19(38-9)5-12-21(15(31)7-17(33)23(12)28(25)36)22-13-6-20-26(27(35)10(2)11(3)39-20)29(37)24(13)18(34)8-16(22)32/h4-8,30,33-37H,1-3H3
• InChI Key: SENYJCSUQNGRSS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₀O₁₀
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.10564683 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 5.03
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9374	93.74%
Caco-2	-	0.6097	60.97%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8155	81.55%
OATP2B1 inhibitior	+	0.5772	57.72%
OATP1B1 inhibitior	+	0.8663	86.63%
OATP1B3 inhibitior	+	0.8148	81.48%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6451	64.51%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7606	76.06%
CYP3A4 substrate	+	0.5387	53.87%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	-	0.6075	60.75%
CYP2C9 inhibition	+	0.5294	52.94%
CYP2C19 inhibition	-	0.7532	75.32%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	+	0.7158	71.58%
CYP2C8 inhibition	-	0.6800	68.00%
CYP inhibitory promiscuity	-	0.5104	51.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6214	62.14%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.7717	77.17%
Skin irritation	-	0.6689	66.89%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8362	83.62%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9184	91.84%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7460	74.60%
Acute Oral Toxicity (c)	III	0.6349	63.49%
Estrogen receptor binding	+	0.9063	90.63%
Androgen receptor binding	+	0.7146	71.46%
Thyroid receptor binding	+	0.6112	61.12%
Glucocorticoid receptor binding	+	0.7885	78.85%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8083	80.83%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9489	94.89%

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	98.67%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.39%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.51%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.87%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.85%	93.65%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.82%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.11%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	86.08%	94.75%
CHEMBL3194	P02766	Transthyretin	84.63%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	84.35%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.63%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.71%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.29%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137125388
• LOTUS: LTS0089789
• wikiData: Q77373884