Lastixanthone D

Details

• Internal ID: 0924e753-d7a8-4c3b-80fe-cec8218c1cfd
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones
• IUPAC Name: 7,9,12-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
• InChI: InChI=1S/C23H22O6/c1-11(2)5-6-13-15(24)10-16-17(18(13)25)19(26)14-9-12-7-8-23(3,4)29-21(12)20(27)22(14)28-16/h5,7-10,24-25,27H,6H2,1-4H3
• InChI Key: WONKAIBLCNOWOP-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₆
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.14163842 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL469412

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	-	0.6897	68.97%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5601	56.01%
OATP2B1 inhibitior	-	0.5560	55.60%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8916	89.16%
P-glycoprotein inhibitior	+	0.6770	67.70%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6213	62.13%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.8251	82.51%
CYP2C9 inhibition	+	0.8142	81.42%
CYP2C19 inhibition	+	0.8072	80.72%
CYP2D6 inhibition	-	0.7991	79.91%
CYP1A2 inhibition	+	0.5412	54.12%
CYP2C8 inhibition	+	0.5446	54.46%
CYP inhibitory promiscuity	+	0.7730	77.30%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6810	68.10%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.5949	59.49%
Skin irritation	-	0.6964	69.64%
Skin corrosion	-	0.9120	91.20%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5449	54.49%
skin sensitisation	-	0.6575	65.75%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7920	79.20%
Acute Oral Toxicity (c)	III	0.6748	67.48%
Estrogen receptor binding	+	0.9280	92.80%
Androgen receptor binding	+	0.6545	65.45%
Thyroid receptor binding	+	0.6101	61.01%
Glucocorticoid receptor binding	+	0.8748	87.48%
Aromatase binding	+	0.7863	78.63%
PPAR gamma	+	0.9180	91.80%
Honey bee toxicity	-	0.7727	77.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9878	98.78%

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	99.74%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.98%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.69%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.58%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.02%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.93%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	91.78%	94.73%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.17%	91.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.71%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.31%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.90%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.81%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.84%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.96%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.72%	93.99%

Plants that contains it

• Garcinia latissima
• Garcinia nigrolineata

Cross-Links

• PubChem: 10739391
• LOTUS: LTS0256303
• wikiData: Q105309608