1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthene-4-carbaldehyde

Details

• Internal ID: 5494d543-ac17-4c40-95ef-aeeeabb27569
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones
• IUPAC Name: 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthene-4-carbaldehyde
• InChI: InChI=1S/C25H26O7/c1-12(2)6-8-14-19-18(10-17(27)24(14)31-5)32-25-16(11-26)21(28)15(9-7-13(3)4)22(29)20(25)23(19)30/h6-7,10-11,27-29H,8-9H2,1-5H3
• InChI Key: JEENJJQVTSVKRW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₇
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.16785316 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9457	94.57%
Caco-2	-	0.5416	54.16%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Nucleus	0.5020	50.20%
OATP2B1 inhibitior	-	0.5625	56.25%
OATP1B1 inhibitior	+	0.8629	86.29%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8086	80.86%
P-glycoprotein inhibitior	+	0.6796	67.96%
P-glycoprotein substrate	-	0.7556	75.56%
CYP3A4 substrate	+	0.5617	56.17%
CYP2C9 substrate	-	0.5940	59.40%
CYP2D6 substrate	-	0.8189	81.89%
CYP3A4 inhibition	-	0.7953	79.53%
CYP2C9 inhibition	+	0.8789	87.89%
CYP2C19 inhibition	+	0.8034	80.34%
CYP2D6 inhibition	+	0.7897	78.97%
CYP1A2 inhibition	+	0.8736	87.36%
CYP2C8 inhibition	-	0.5744	57.44%
CYP inhibitory promiscuity	+	0.8078	80.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6959	69.59%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.6646	66.46%
Skin irritation	-	0.7583	75.83%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4209	42.09%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	-	0.8077	80.77%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7363	73.63%
Acute Oral Toxicity (c)	III	0.6120	61.20%
Estrogen receptor binding	+	0.9105	91.05%
Androgen receptor binding	+	0.7211	72.11%
Thyroid receptor binding	-	0.4913	49.13%
Glucocorticoid receptor binding	+	0.8486	84.86%
Aromatase binding	+	0.5973	59.73%
PPAR gamma	+	0.8643	86.43%
Honey bee toxicity	-	0.7643	76.43%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9893	98.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	99.41%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.00%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.59%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.29%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.25%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.70%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.58%	89.00%
CHEMBL3194	P02766	Transthyretin	87.37%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.89%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.03%	99.17%

Plants that contains it

• Garcinia cowa

Cross-Links

• PubChem: 11626309
• LOTUS: LTS0139328
• wikiData: Q105126026