Phomoxanthone F

Details

• Internal ID: cefa81e1-f209-414a-8c2d-b5cc4c4c9c54
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 3,5-dihydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]chromen-4-one
• SMILES (Canonical): CC1CC(=O)OC1C2=C(C(=O)C3=C(C=CC=C3O2)O)O
• SMILES (Isomeric): C[C@H]1CC(=O)O[C@@H]1C2=C(C(=O)C3=C(C=CC=C3O2)O)O
• InChI: InChI=1S/C14H12O6/c1-6-5-9(16)20-13(6)14-12(18)11(17)10-7(15)3-2-4-8(10)19-14/h2-4,6,13,15,18H,5H2,1H3/t6-,13-/m0/s1
• InChI Key: XIABRSKCUCOVRI-IYQDAUBNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₆
• Molecular Weight: 276.24 g/mol
• Exact Mass: 276.06338810 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9648	96.48%
Caco-2	-	0.5636	56.36%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8181	81.81%
OATP2B1 inhibitior	-	0.7199	71.99%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9154	91.54%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7675	76.75%
P-glycoprotein inhibitior	-	0.8364	83.64%
P-glycoprotein substrate	-	0.7621	76.21%
CYP3A4 substrate	+	0.5144	51.44%
CYP2C9 substrate	+	0.8809	88.09%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.8798	87.98%
CYP2C9 inhibition	+	0.7712	77.12%
CYP2C19 inhibition	-	0.6724	67.24%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.5588	55.88%
CYP2C8 inhibition	-	0.7076	70.76%
CYP inhibitory promiscuity	-	0.8239	82.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4103	41.03%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8141	81.41%
Skin irritation	-	0.6679	66.79%
Skin corrosion	-	0.9298	92.98%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6640	66.40%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8564	85.64%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5614	56.14%
Acute Oral Toxicity (c)	III	0.4097	40.97%
Estrogen receptor binding	+	0.8180	81.80%
Androgen receptor binding	+	0.5615	56.15%
Thyroid receptor binding	-	0.7521	75.21%
Glucocorticoid receptor binding	+	0.7621	76.21%
Aromatase binding	+	0.6190	61.90%
PPAR gamma	-	0.5712	57.12%
Honey bee toxicity	-	0.9523	95.23%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9706	97.06%

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	96.27%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.12%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.20%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.57%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.89%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.00%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.15%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.67%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684433
• LOTUS: LTS0110258
• wikiData: Q105328385