CID 304248

Details

• Internal ID: ba9d7527-1991-4b91-b2e5-ed289eb9628d
• Taxonomy: Benzenoids > Phenalenes > Phenalenones
• IUPAC Name: 1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-4-one
• InChI: InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,22-24H,1-5H3
• InChI Key: RFUGLBPILINWDW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.5110	51.10%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7455	74.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8141	81.41%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4519	45.19%
P-glycoprotein inhibitior	-	0.7913	79.13%
P-glycoprotein substrate	-	0.8113	81.13%
CYP3A4 substrate	+	0.6301	63.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8515	85.15%
CYP3A4 inhibition	+	0.5186	51.86%
CYP2C9 inhibition	+	0.5298	52.98%
CYP2C19 inhibition	+	0.8045	80.45%
CYP2D6 inhibition	-	0.7691	76.91%
CYP1A2 inhibition	+	0.7137	71.37%
CYP2C8 inhibition	+	0.4496	44.96%
CYP inhibitory promiscuity	+	0.8715	87.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.3915	39.15%
Eye corrosion	-	0.9895	98.95%
Eye irritation	+	0.7800	78.00%
Skin irritation	-	0.7597	75.97%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	+	0.6209	62.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.6633	66.33%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7367	73.67%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7556	75.56%
Acute Oral Toxicity (c)	III	0.5336	53.36%
Estrogen receptor binding	+	0.8865	88.65%
Androgen receptor binding	-	0.6174	61.74%
Thyroid receptor binding	+	0.5789	57.89%
Glucocorticoid receptor binding	+	0.8173	81.73%
Aromatase binding	+	0.7619	76.19%
PPAR gamma	+	0.7968	79.68%
Honey bee toxicity	-	0.7977	79.77%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9919	99.19%

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	97.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.67%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.66%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.83%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.83%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.36%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.07%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.62%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.36%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	83.18%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.86%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.50%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 304248
• LOTUS: LTS0261322
• wikiData: Q105235638