Photinide C

Details

• Internal ID: a6d876e9-eb57-4855-9ffb-143ca59db6f5
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (2Z)-4-hydroxy-2-[2-hydroxy-1-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]ethylidene]-1-benzofuran-3-one
• InChI: InChI=1S/C15H14O6/c1-7-5-11(18)21-14(7)8(6-16)15-13(19)12-9(17)3-2-4-10(12)20-15/h2-4,7,14,16-17H,5-6H2,1H3/b15-8-/t7-,14-/m1/s1
• InChI Key: VDEOWZAVWBRZOK-XIIPNMQHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL563583

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.6986	69.86%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8108	81.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8171	81.71%
P-glycoprotein inhibitior	-	0.9194	91.94%
P-glycoprotein substrate	-	0.7077	70.77%
CYP3A4 substrate	+	0.5401	54.01%
CYP2C9 substrate	+	0.6206	62.06%
CYP2D6 substrate	-	0.8753	87.53%
CYP3A4 inhibition	-	0.7547	75.47%
CYP2C9 inhibition	-	0.5619	56.19%
CYP2C19 inhibition	-	0.6902	69.02%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	+	0.5616	56.16%
CYP2C8 inhibition	-	0.6929	69.29%
CYP inhibitory promiscuity	-	0.6612	66.12%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.5088	50.88%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8533	85.33%
Skin irritation	-	0.7178	71.78%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5753	57.53%
skin sensitisation	-	0.5918	59.18%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6035	60.35%
Acute Oral Toxicity (c)	III	0.5000	50.00%
Estrogen receptor binding	+	0.7846	78.46%
Androgen receptor binding	+	0.6759	67.59%
Thyroid receptor binding	-	0.6527	65.27%
Glucocorticoid receptor binding	+	0.6675	66.75%
Aromatase binding	+	0.5792	57.92%
PPAR gamma	-	0.6296	62.96%
Honey bee toxicity	-	0.9322	93.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9753	97.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.96%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.40%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.60%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.93%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.06%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.18%	96.37%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.22%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.67%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.98%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.39%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.10%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.53%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44140406
• LOTUS: LTS0234366
• wikiData: Q105284111