Aperterone B

Details

• Internal ID: 6737a631-6ea1-4c2e-8bdb-302b830f6791
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 3-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione
• InChI: InChI=1S/C22H22O6/c1-22(2,27)10-9-15-11-13(3-8-18(15)24)12-17-19(21(26)28-20(17)25)14-4-6-16(23)7-5-14/h3-8,11,23-24,27H,9-10,12H2,1-2H3
• InChI Key: DRPFBXYQCLHDGV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₆
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.14163842 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	-	0.6191	61.91%
Blood Brain Barrier	-	0.5145	51.45%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8769	87.69%
OATP2B1 inhibitior	+	0.5698	56.98%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	+	0.8807	88.07%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9695	96.95%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.8285	82.85%
CYP3A4 substrate	+	0.5420	54.20%
CYP2C9 substrate	+	0.6095	60.95%
CYP2D6 substrate	-	0.8545	85.45%
CYP3A4 inhibition	-	0.7241	72.41%
CYP2C9 inhibition	-	0.5481	54.81%
CYP2C19 inhibition	-	0.5783	57.83%
CYP2D6 inhibition	-	0.8851	88.51%
CYP1A2 inhibition	-	0.6866	68.66%
CYP2C8 inhibition	+	0.7225	72.25%
CYP inhibitory promiscuity	-	0.5651	56.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.5710	57.10%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.5442	54.42%
Skin irritation	-	0.7397	73.97%
Skin corrosion	-	0.9100	91.00%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4296	42.96%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7802	78.02%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6194	61.94%
Acute Oral Toxicity (c)	I	0.4815	48.15%
Estrogen receptor binding	+	0.8784	87.84%
Androgen receptor binding	+	0.8960	89.60%
Thyroid receptor binding	+	0.6177	61.77%
Glucocorticoid receptor binding	+	0.7810	78.10%
Aromatase binding	+	0.5701	57.01%
PPAR gamma	+	0.8078	80.78%
Honey bee toxicity	-	0.8010	80.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.42%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.13%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.22%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.25%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.58%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.27%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.49%	90.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.98%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.81%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.17%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.33%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71480322
• LOTUS: LTS0141362
• wikiData: Q77420701