Nigrolineaxanthone M

Details

• Internal ID: 0675a4ed-0c43-4662-a541-a3287a555f8f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones
• IUPAC Name: 5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one
• InChI: InChI=1S/C23H24O6/c1-22(2,27)9-7-12-5-6-14(24)21-17(12)20(26)18-16(28-21)11-15-13(19(18)25)8-10-23(3,4)29-15/h5-6,8,10-11,24-25,27H,7,9H2,1-4H3
• InChI Key: VIMVNUNYFFLZDN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₆
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15728848 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL518394

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	-	0.5853	58.53%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6973	69.73%
OATP2B1 inhibitior	-	0.5645	56.45%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7903	79.03%
P-glycoprotein inhibitior	+	0.6387	63.87%
P-glycoprotein substrate	-	0.5288	52.88%
CYP3A4 substrate	+	0.6224	62.24%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.8238	82.38%
CYP3A4 inhibition	-	0.7969	79.69%
CYP2C9 inhibition	-	0.8829	88.29%
CYP2C19 inhibition	-	0.8521	85.21%
CYP2D6 inhibition	-	0.8494	84.94%
CYP1A2 inhibition	-	0.6193	61.93%
CYP2C8 inhibition	+	0.6341	63.41%
CYP inhibitory promiscuity	-	0.8420	84.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.5163	51.63%
Skin irritation	-	0.7285	72.85%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6134	61.34%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5949	59.49%
skin sensitisation	-	0.7229	72.29%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7804	78.04%
Acute Oral Toxicity (c)	III	0.6660	66.60%
Estrogen receptor binding	+	0.8780	87.80%
Androgen receptor binding	+	0.8175	81.75%
Thyroid receptor binding	+	0.7157	71.57%
Glucocorticoid receptor binding	+	0.9116	91.16%
Aromatase binding	+	0.7842	78.42%
PPAR gamma	+	0.9241	92.41%
Honey bee toxicity	-	0.7875	78.75%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9432	94.32%

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	99.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.57%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.43%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.15%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.90%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.63%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.48%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.02%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.10%	99.15%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.08%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.66%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.00%	89.34%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.27%	93.99%
CHEMBL4581	P52732	Kinesin-like protein 1	81.81%	93.18%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.48%	99.23%

Plants that contains it

• Garcinia nigrolineata

Cross-Links

• PubChem: 11269474
• LOTUS: LTS0001446
• wikiData: Q105286901