Grifolinone A

Details

• Internal ID: fbeaa056-fcf9-48a3-bde0-70d73320472b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6E,10E)-12-(2,6-dihydroxy-4-methylphenyl)-2,6,10-trimethyldodeca-2,6,10-trien-4-one
• InChI: InChI=1S/C22H30O3/c1-15(2)11-19(23)12-17(4)8-6-7-16(3)9-10-20-21(24)13-18(5)14-22(20)25/h8-9,11,13-14,24-25H,6-7,10,12H2,1-5H3/b16-9+,17-8+
• InChI Key: GJGLMFCDUOJOTL-AAZCYQLISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₃
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.55
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7663	76.63%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8585	85.85%
OATP2B1 inhibitior	-	0.7140	71.40%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6766	67.66%
P-glycoprotein inhibitior	+	0.5829	58.29%
P-glycoprotein substrate	-	0.8530	85.30%
CYP3A4 substrate	-	0.5166	51.66%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.8253	82.53%
CYP3A4 inhibition	+	0.7824	78.24%
CYP2C9 inhibition	+	0.5917	59.17%
CYP2C19 inhibition	+	0.6481	64.81%
CYP2D6 inhibition	-	0.8333	83.33%
CYP1A2 inhibition	+	0.8160	81.60%
CYP2C8 inhibition	-	0.8167	81.67%
CYP inhibitory promiscuity	+	0.5586	55.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8362	83.62%
Carcinogenicity (trinary)	Non-required	0.6934	69.34%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.7054	70.54%
Skin irritation	-	0.6726	67.26%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8162	81.62%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.6924	69.24%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7271	72.71%
Acute Oral Toxicity (c)	III	0.5553	55.53%
Estrogen receptor binding	+	0.6092	60.92%
Androgen receptor binding	+	0.6308	63.08%
Thyroid receptor binding	+	0.5727	57.27%
Glucocorticoid receptor binding	+	0.6284	62.84%
Aromatase binding	+	0.6490	64.90%
PPAR gamma	+	0.8273	82.73%
Honey bee toxicity	-	0.9058	90.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	96.53%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.64%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.73%	97.21%
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.07%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.08%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.25%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.90%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.65%	85.14%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.61%	92.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.97%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11645858
• LOTUS: LTS0155558
• wikiData: Q77279454