7,9,12-Trihydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one

Details

• Internal ID: 7ad31c5a-809e-4f5b-a89c-0502b044e479
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones
• IUPAC Name: 7,9,12-trihydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
• InChI: InChI=1S/C28H30O6/c1-8-27(4,5)19-22(31)16(10-9-14(2)3)20(29)18-21(30)17-13-15-11-12-28(6,7)34-24(15)23(32)25(17)33-26(18)19/h8-9,11-13,29,31-32H,1,10H2,2-7H3
• InChI Key: PPWPQKKHCBTRES-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₆
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.20423867 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.22
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	-	0.7293	72.93%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5510	55.10%
OATP2B1 inhibitior	-	0.5637	56.37%
OATP1B1 inhibitior	+	0.8383	83.83%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9292	92.92%
P-glycoprotein inhibitior	+	0.6999	69.99%
P-glycoprotein substrate	+	0.5824	58.24%
CYP3A4 substrate	+	0.6620	66.20%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8215	82.15%
CYP3A4 inhibition	-	0.7593	75.93%
CYP2C9 inhibition	+	0.7782	77.82%
CYP2C19 inhibition	+	0.7951	79.51%
CYP2D6 inhibition	-	0.8053	80.53%
CYP1A2 inhibition	+	0.5315	53.15%
CYP2C8 inhibition	+	0.6073	60.73%
CYP inhibitory promiscuity	+	0.7333	73.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7152	71.52%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.6724	67.24%
Skin irritation	-	0.6958	69.58%
Skin corrosion	-	0.8813	88.13%
Ames mutagenesis	+	0.5936	59.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.6630	66.30%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5176	51.76%
skin sensitisation	-	0.6333	63.33%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5606	56.06%
Acute Oral Toxicity (c)	III	0.6710	67.10%
Estrogen receptor binding	+	0.8836	88.36%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	+	0.7278	72.78%
Glucocorticoid receptor binding	+	0.8069	80.69%
Aromatase binding	+	0.7968	79.68%
PPAR gamma	+	0.8248	82.48%
Honey bee toxicity	-	0.7411	74.11%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9940	99.40%

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	99.60%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.69%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.55%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.11%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.26%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.35%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.80%	86.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.86%	92.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.81%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	83.50%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.48%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162906685
• LOTUS: LTS0256670
• wikiData: Q105213076