Phellinulin L

Details

• Internal ID: 7c6f5877-cc75-44bd-88e4-2019e9d969ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid
• SMILES (Canonical): CC(=CC(=O)O)CCC1C(=C)CC(CC1(C)C)O
• SMILES (Isomeric): CC(=CC(=O)O)CC[C@H]1C(=C)C[C@@H](CC1(C)C)O
• InChI: InChI=1S/C15H24O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7,12-13,16H,2,5-6,8-9H2,1,3-4H3,(H,17,18)/t12-,13-/m0/s1
• InChI Key: ZCXYXOFYJSKIHR-STQMWFEESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.7007	70.07%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8226	82.26%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8455	84.55%
OATP1B3 inhibitior	+	0.9009	90.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8395	83.95%
P-glycoprotein inhibitior	-	0.9206	92.06%
P-glycoprotein substrate	-	0.7320	73.20%
CYP3A4 substrate	+	0.5360	53.60%
CYP2C9 substrate	-	0.5827	58.27%
CYP2D6 substrate	-	0.9094	90.94%
CYP3A4 inhibition	-	0.7350	73.50%
CYP2C9 inhibition	-	0.8652	86.52%
CYP2C19 inhibition	-	0.8518	85.18%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	-	0.8881	88.81%
CYP2C8 inhibition	-	0.8182	81.82%
CYP inhibitory promiscuity	-	0.9020	90.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.6907	69.07%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.7692	76.92%
Skin irritation	+	0.6153	61.53%
Skin corrosion	-	0.9724	97.24%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5053	50.53%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.7089	70.89%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5849	58.49%
Acute Oral Toxicity (c)	III	0.6944	69.44%
Estrogen receptor binding	-	0.7781	77.81%
Androgen receptor binding	+	0.5907	59.07%
Thyroid receptor binding	-	0.5284	52.84%
Glucocorticoid receptor binding	+	0.6475	64.75%
Aromatase binding	-	0.5302	53.02%
PPAR gamma	-	0.5823	58.23%
Honey bee toxicity	-	0.8169	81.69%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	97.99%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.64%	90.17%
CHEMBL2061	P19793	Retinoid X receptor alpha	84.23%	91.67%
CHEMBL2581	P07339	Cathepsin D	82.22%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.64%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.05%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684163
• LOTUS: LTS0231908
• wikiData: Q105371794