Nigrolineaxanthone J

Details

• Internal ID: 6f6b567c-49e8-444a-8948-e0d5b7196c9c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones
• IUPAC Name: 5,10-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
• InChI: InChI=1S/C23H24O5/c1-12(2)5-6-13-7-8-15(24)22-18(13)21(26)19-17(27-22)11-16-14(20(19)25)9-10-23(3,4)28-16/h5,7-8,11,24-25H,6,9-10H2,1-4H3
• InChI Key: ZNUHDTCPGJNVHM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₅
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.16237386 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 4.97
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL462456

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	+	0.5645	56.45%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7377	73.77%
OATP2B1 inhibitior	-	0.5683	56.83%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9161	91.61%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7137	71.37%
P-glycoprotein inhibitior	+	0.6614	66.14%
P-glycoprotein substrate	-	0.6900	69.00%
CYP3A4 substrate	+	0.6121	61.21%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.8750	87.50%
CYP2C9 inhibition	-	0.5200	52.00%
CYP2C19 inhibition	+	0.5623	56.23%
CYP2D6 inhibition	-	0.7112	71.12%
CYP1A2 inhibition	+	0.5569	55.69%
CYP2C8 inhibition	+	0.5811	58.11%
CYP inhibitory promiscuity	+	0.5123	51.23%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6462	64.62%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.5227	52.27%
Skin irritation	-	0.7116	71.16%
Skin corrosion	-	0.9212	92.12%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4769	47.69%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5836	58.36%
skin sensitisation	-	0.7196	71.96%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8114	81.14%
Acute Oral Toxicity (c)	III	0.6210	62.10%
Estrogen receptor binding	+	0.8023	80.23%
Androgen receptor binding	+	0.7710	77.10%
Thyroid receptor binding	+	0.5594	55.94%
Glucocorticoid receptor binding	+	0.8912	89.12%
Aromatase binding	+	0.7111	71.11%
PPAR gamma	+	0.9210	92.10%
Honey bee toxicity	-	0.7634	76.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9743	97.43%

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	99.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.84%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.94%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.16%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.67%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.51%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.25%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.14%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.02%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.52%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.02%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.85%	95.89%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.02%	91.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.59%	99.23%

Plants that contains it

• Garcinia nigrolineata

Cross-Links

• PubChem: 11280441
• LOTUS: LTS0094544
• wikiData: Q105380227