7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one

Details

• Internal ID: a3f01e0c-5f20-4cae-9fb8-a24cc14d09cb
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 7,9,10a-trihydroxy-3-methyl-1H-benzo[g]isochromen-10-one
• InChI: InChI=1S/C14H12O5/c1-7-2-9-3-8-4-10(15)5-11(16)12(8)13(17)14(9,18)6-19-7/h2-5,15-16,18H,6H2,1H3
• InChI Key: XOVRKSIVJVEJQA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₅
• Molecular Weight: 260.24 g/mol
• Exact Mass: 260.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.5215	52.15%
Blood Brain Barrier	-	0.7701	77.01%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6487	64.87%
OATP2B1 inhibitior	-	0.5695	56.95%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8921	89.21%
P-glycoprotein inhibitior	-	0.9358	93.58%
P-glycoprotein substrate	-	0.7934	79.34%
CYP3A4 substrate	+	0.5465	54.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8482	84.82%
CYP3A4 inhibition	-	0.7986	79.86%
CYP2C9 inhibition	+	0.5786	57.86%
CYP2C19 inhibition	+	0.6190	61.90%
CYP2D6 inhibition	-	0.5649	56.49%
CYP1A2 inhibition	+	0.8175	81.75%
CYP2C8 inhibition	-	0.6809	68.09%
CYP inhibitory promiscuity	+	0.5281	52.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9818	98.18%
Carcinogenicity (trinary)	Non-required	0.6275	62.75%
Eye corrosion	-	0.9872	98.72%
Eye irritation	+	0.9593	95.93%
Skin irritation	-	0.6290	62.90%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8306	83.06%
Micronuclear	+	0.5459	54.59%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6622	66.22%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6445	64.45%
Acute Oral Toxicity (c)	III	0.5196	51.96%
Estrogen receptor binding	+	0.7537	75.37%
Androgen receptor binding	+	0.7048	70.48%
Thyroid receptor binding	+	0.5563	55.63%
Glucocorticoid receptor binding	+	0.8697	86.97%
Aromatase binding	+	0.6394	63.94%
PPAR gamma	+	0.6475	64.75%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8796	87.96%

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	96.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.99%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.45%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.72%	89.00%
CHEMBL4208	P20618	Proteasome component C5	89.31%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.06%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.49%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.92%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.84%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.36%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.03%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.76%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.97%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	80.84%	94.73%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.00%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163070367
• LOTUS: LTS0133616
• wikiData: Q104201202