Phellinulin K

Details

• Internal ID: f763a038-da44-4404-90d5-b8eb53ac1c43
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid
• SMILES (Canonical): CC(=CC(=O)O)C(CC1C(=C)CCCC1(C)C)O
• SMILES (Isomeric): CC(=CC(=O)O)[C@H](C[C@H]1C(=C)CCCC1(C)C)O
• InChI: InChI=1S/C15H24O3/c1-10-6-5-7-15(3,4)12(10)9-13(16)11(2)8-14(17)18/h8,12-13,16H,1,5-7,9H2,2-4H3,(H,17,18)/t12-,13-/m0/s1
• InChI Key: PCFIOAAUTRUKGX-STQMWFEESA-N
• Popularity: 1 reference 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	+	0.9905	99.05%
Caco-2	+	0.5856	58.56%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7597	75.97%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8672	86.72%
OATP1B3 inhibitior	+	0.8883	88.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9197	91.97%
P-glycoprotein inhibitior	-	0.9372	93.72%
P-glycoprotein substrate	-	0.8659	86.59%
CYP3A4 substrate	+	0.5210	52.10%
CYP2C9 substrate	-	0.5827	58.27%
CYP2D6 substrate	-	0.9094	90.94%
CYP3A4 inhibition	-	0.6924	69.24%
CYP2C9 inhibition	-	0.8688	86.88%
CYP2C19 inhibition	-	0.9086	90.86%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.8642	86.42%
CYP2C8 inhibition	-	0.8018	80.18%
CYP inhibitory promiscuity	-	0.8963	89.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7343	73.43%
Carcinogenicity (trinary)	Non-required	0.6933	69.33%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8313	83.13%
Skin irritation	+	0.5876	58.76%
Skin corrosion	-	0.9828	98.28%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5251	52.51%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	+	0.8044	80.44%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5164	51.64%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7745	77.45%
Acute Oral Toxicity (c)	III	0.7609	76.09%
Estrogen receptor binding	-	0.6641	66.41%
Androgen receptor binding	-	0.6578	65.78%
Thyroid receptor binding	-	0.5349	53.49%
Glucocorticoid receptor binding	+	0.6353	63.53%
Aromatase binding	-	0.6166	61.66%
PPAR gamma	-	0.5780	57.80%
Honey bee toxicity	-	0.8863	88.63%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9943	99.43%

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	97.59%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.29%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.65%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.98%	96.09%
CHEMBL2061	P19793	Retinoid X receptor alpha	87.09%	91.67%
CHEMBL221	P23219	Cyclooxygenase-1	85.26%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.60%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.25%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.81%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.81%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.68%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684162
• LOTUS: LTS0162209
• wikiData: Q105205693