Phomoxanthone G

Details

• Internal ID: a4218db5-5a16-4d8f-b2cf-526f9e282860
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (1S,10R,11S,13R,16R)-7,10,11,16-tetrahydroxy-13-methyl-2,14-dioxatetracyclo[11.2.1.01,10.03,8]hexadeca-3,5,7-trien-9-one
• InChI: InChI=1S/C15H16O7/c1-13-5-9(17)15(20)11(18)10-7(16)3-2-4-8(10)22-14(15,6-21-13)12(13)19/h2-4,9,12,16-17,19-20H,5-6H2,1H3/t9-,12+,13+,14-,15-/m0/s1
• InChI Key: STOJRKXBKXRJTH-KTDXIVQUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₇
• Molecular Weight: 308.28 g/mol
• Exact Mass: 308.08960285 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.65
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9486	94.86%
Caco-2	-	0.6838	68.38%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6621	66.21%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9375	93.75%
P-glycoprotein inhibitior	-	0.9560	95.60%
P-glycoprotein substrate	-	0.6818	68.18%
CYP3A4 substrate	+	0.6011	60.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8112	81.12%
CYP3A4 inhibition	-	0.8194	81.94%
CYP2C9 inhibition	-	0.8968	89.68%
CYP2C19 inhibition	-	0.8090	80.90%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	-	0.6945	69.45%
CYP2C8 inhibition	-	0.6811	68.11%
CYP inhibitory promiscuity	-	0.9524	95.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5536	55.36%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9335	93.35%
Skin irritation	-	0.7037	70.37%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8259	82.59%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.5878	58.78%
skin sensitisation	-	0.8292	82.92%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7903	79.03%
Acute Oral Toxicity (c)	III	0.4770	47.70%
Estrogen receptor binding	+	0.8762	87.62%
Androgen receptor binding	+	0.7195	71.95%
Thyroid receptor binding	+	0.6750	67.50%
Glucocorticoid receptor binding	+	0.7795	77.95%
Aromatase binding	+	0.6049	60.49%
PPAR gamma	+	0.6616	66.16%
Honey bee toxicity	-	0.9074	90.74%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9687	96.87%

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	98.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.39%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.15%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.38%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.04%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.94%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	91.25%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.60%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	85.62%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	85.20%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684434
• LOTUS: LTS0151559
• wikiData: Q105260474