Hericenone J

Details

• Internal ID: f9252679-ef3a-436c-af19-2b64ee8cec2d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-5-methoxy-3H-2-benzofuran-1-one
• InChI: InChI=1S/C19H24O4/c1-12(2)6-5-7-13(3)8-9-15-16(22-4)10-14-11-23-19(21)17(14)18(15)20/h6,8,10,20H,5,7,9,11H2,1-4H3/b13-8+
• InChI Key: KGKTWEDCFZHCFJ-MDWZMJQESA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL448835
• SCHEMBL15828327

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.8453	84.53%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8484	84.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9105	91.05%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7739	77.39%
P-glycoprotein inhibitior	-	0.6389	63.89%
P-glycoprotein substrate	-	0.7891	78.91%
CYP3A4 substrate	+	0.5737	57.37%
CYP2C9 substrate	+	0.6330	63.30%
CYP2D6 substrate	-	0.8299	82.99%
CYP3A4 inhibition	+	0.7717	77.17%
CYP2C9 inhibition	+	0.6640	66.40%
CYP2C19 inhibition	+	0.6768	67.68%
CYP2D6 inhibition	-	0.7675	76.75%
CYP1A2 inhibition	+	0.9537	95.37%
CYP2C8 inhibition	-	0.6701	67.01%
CYP inhibitory promiscuity	+	0.6705	67.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6764	67.64%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.5149	51.49%
Skin irritation	-	0.8385	83.85%
Skin corrosion	-	0.9622	96.22%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3682	36.82%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7701	77.01%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6764	67.64%
Acute Oral Toxicity (c)	II	0.4357	43.57%
Estrogen receptor binding	+	0.7891	78.91%
Androgen receptor binding	+	0.5723	57.23%
Thyroid receptor binding	+	0.5916	59.16%
Glucocorticoid receptor binding	+	0.7275	72.75%
Aromatase binding	+	0.6686	66.86%
PPAR gamma	+	0.8854	88.54%
Honey bee toxicity	-	0.8346	83.46%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.34%	91.11%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	96.57%	98.21%
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.81%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.41%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.29%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.54%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.04%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.41%	91.49%
CHEMBL4208	P20618	Proteasome component C5	82.70%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.22%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.94%	97.21%
CHEMBL2535	P11166	Glucose transporter	80.54%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44588895
• LOTUS: LTS0038088
• wikiData: Q105140834