Phellinulin M

Details

• Internal ID: 85659f1b-1ba7-41d4-a46f-eb1c2f2d64e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid
• InChI: InChI=1S/C15H26O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h11,13H,2,5-10H2,1,3-4H3,(H,16,17)/t11-,13+/m1/s1
• InChI Key: HOHBPQJOCNDYKZ-YPMHNXCESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7270	72.70%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6082	60.82%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8918	89.18%
OATP1B3 inhibitior	-	0.2377	23.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8472	84.72%
P-glycoprotein inhibitior	-	0.8738	87.38%
P-glycoprotein substrate	-	0.8642	86.42%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5387	53.87%
CYP2D6 substrate	-	0.8946	89.46%
CYP3A4 inhibition	-	0.8210	82.10%
CYP2C9 inhibition	-	0.8630	86.30%
CYP2C19 inhibition	-	0.8751	87.51%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.7852	78.52%
CYP2C8 inhibition	-	0.9295	92.95%
CYP inhibitory promiscuity	-	0.8968	89.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7943	79.43%
Carcinogenicity (trinary)	Non-required	0.6918	69.18%
Eye corrosion	-	0.9640	96.40%
Eye irritation	+	0.7549	75.49%
Skin irritation	+	0.7020	70.20%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.7670	76.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4779	47.79%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6357	63.57%
skin sensitisation	+	0.8072	80.72%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5281	52.81%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6535	65.35%
Acute Oral Toxicity (c)	III	0.8527	85.27%
Estrogen receptor binding	-	0.6841	68.41%
Androgen receptor binding	-	0.6700	67.00%
Thyroid receptor binding	+	0.5836	58.36%
Glucocorticoid receptor binding	+	0.5510	55.10%
Aromatase binding	-	0.6117	61.17%
PPAR gamma	-	0.6251	62.51%
Honey bee toxicity	-	0.9217	92.17%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9961	99.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.03%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.99%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.65%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.76%	83.82%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	84.77%	95.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.65%	94.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.67%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.41%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684164
• LOTUS: LTS0255184
• wikiData: Q105031278