Phellinulin J

Details

• Internal ID: 9a25fe82-63a3-4bfc-bf3b-b5433b9b14ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid
• InChI: InChI=1S/C15H24O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h10,13H,2,5-9H2,1,3-4H3,(H,16,17)/t13-/m0/s1
• InChI Key: WGEZRSYMRXPKPN-ZDUSSCGKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.7733	77.33%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5887	58.87%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8110	81.10%
OATP1B3 inhibitior	-	0.4164	41.64%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8351	83.51%
P-glycoprotein inhibitior	-	0.9295	92.95%
P-glycoprotein substrate	-	0.8918	89.18%
CYP3A4 substrate	+	0.5130	51.30%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.9231	92.31%
CYP3A4 inhibition	-	0.8214	82.14%
CYP2C9 inhibition	-	0.7734	77.34%
CYP2C19 inhibition	-	0.8395	83.95%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.8161	81.61%
CYP2C8 inhibition	-	0.7583	75.83%
CYP inhibitory promiscuity	-	0.8225	82.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7743	77.43%
Carcinogenicity (trinary)	Non-required	0.6793	67.93%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.5548	55.48%
Skin irritation	+	0.6977	69.77%
Skin corrosion	-	0.9885	98.85%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6882	68.82%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5643	56.43%
skin sensitisation	+	0.8123	81.23%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7148	71.48%
Acute Oral Toxicity (c)	III	0.7012	70.12%
Estrogen receptor binding	-	0.7627	76.27%
Androgen receptor binding	-	0.4908	49.08%
Thyroid receptor binding	+	0.5216	52.16%
Glucocorticoid receptor binding	-	0.4673	46.73%
Aromatase binding	-	0.6006	60.06%
PPAR gamma	+	0.5953	59.53%
Honey bee toxicity	-	0.9007	90.07%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
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
CHEMBL4040	P28482	MAP kinase ERK2	99.39%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.18%	96.09%
CHEMBL2061	P19793	Retinoid X receptor alpha	90.79%	91.67%
CHEMBL233	P35372	Mu opioid receptor	87.27%	97.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.60%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	84.14%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.73%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.19%	100.00%
CHEMBL1870	P28702	Retinoid X receptor beta	81.48%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.26%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.03%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684161
• LOTUS: LTS0010433
• wikiData: Q105304450