Phellinulin N

Details

• Internal ID: 28c60af9-6b0f-449d-945d-3740f172c8c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid
• InChI: InChI=1S/C15H26O3/c1-10(9-14(17)18)5-7-12-11(2)6-8-13(16)15(12,3)4/h10,12-13,16H,2,5-9H2,1,3-4H3,(H,17,18)/t10-,12+,13-/m1/s1
• InChI Key: NVXZQXONYVZZPN-KGYLQXTDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.6336	63.36%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8595	85.95%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9061	90.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7514	75.14%
P-glycoprotein inhibitior	-	0.8931	89.31%
P-glycoprotein substrate	-	0.8421	84.21%
CYP3A4 substrate	+	0.5300	53.00%
CYP2C9 substrate	-	0.6226	62.26%
CYP2D6 substrate	-	0.8727	87.27%
CYP3A4 inhibition	-	0.7486	74.86%
CYP2C9 inhibition	-	0.8323	83.23%
CYP2C19 inhibition	-	0.8440	84.40%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	-	0.9168	91.68%
CYP2C8 inhibition	-	0.9467	94.67%
CYP inhibitory promiscuity	-	0.9033	90.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.6721	67.21%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.5699	56.99%
Skin irritation	+	0.5498	54.98%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.8937	89.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5790	57.90%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.6886	68.86%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5959	59.59%
Acute Oral Toxicity (c)	III	0.6466	64.66%
Estrogen receptor binding	-	0.6002	60.02%
Androgen receptor binding	-	0.6560	65.60%
Thyroid receptor binding	+	0.5525	55.25%
Glucocorticoid receptor binding	+	0.6171	61.71%
Aromatase binding	-	0.5520	55.20%
PPAR gamma	-	0.6816	68.16%
Honey bee toxicity	-	0.9180	91.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.95%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.80%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.32%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.73%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.41%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.37%	97.09%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.50%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.35%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.21%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684165
• LOTUS: LTS0172508
• wikiData: Q105186479