Atroviridin

Details

• Internal ID: 847d9b1a-3b0b-4215-8fc0-1458618dd4b8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 5,8,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
• InChI: InChI=1S/C18H14O6/c1-18(2)6-5-9-13(20)12-14(21)10-7-8(19)3-4-11(10)23-17(12)15(22)16(9)24-18/h3-7,19-20,22H,1-2H3
• InChI Key: LPOCFPIHJNBUIN-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₆
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 5,8,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
• CHEMBL4218812
• CHEBI:174366
• 5,8,12-trihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	-	0.5389	53.89%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7893	78.93%
OATP2B1 inhibitior	-	0.5620	56.20%
OATP1B1 inhibitior	+	0.8223	82.23%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5692	56.92%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.5493	54.93%
CYP3A4 substrate	+	0.5938	59.38%
CYP2C9 substrate	-	0.6166	61.66%
CYP2D6 substrate	-	0.8394	83.94%
CYP3A4 inhibition	-	0.5844	58.44%
CYP2C9 inhibition	+	0.5890	58.90%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7327	73.27%
CYP1A2 inhibition	+	0.5570	55.70%
CYP2C8 inhibition	+	0.4871	48.71%
CYP inhibitory promiscuity	+	0.5416	54.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5703	57.03%
Eye corrosion	-	0.9875	98.75%
Eye irritation	+	0.8534	85.34%
Skin irritation	-	0.6672	66.72%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	+	0.6963	69.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6235	62.35%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5551	55.51%
skin sensitisation	-	0.6617	66.17%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8065	80.65%
Acute Oral Toxicity (c)	III	0.7361	73.61%
Estrogen receptor binding	+	0.9073	90.73%
Androgen receptor binding	+	0.7891	78.91%
Thyroid receptor binding	+	0.6751	67.51%
Glucocorticoid receptor binding	+	0.9278	92.78%
Aromatase binding	+	0.8087	80.87%
PPAR gamma	+	0.8727	87.27%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9498	94.98%

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	99.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.13%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.31%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.16%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.89%	91.49%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.62%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.21%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.19%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.32%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.28%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.16%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.67%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.12%	93.10%

Plants that contains it

• Garcinia atroviridis
• Garcinia xanthochymus

Cross-Links

• PubChem: 11267348
• LOTUS: LTS0248897
• wikiData: Q105155287