Phellilin C

Details

• Internal ID: a5c80b7b-e7e2-481e-8666-3f72cfd5cfed
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids
• IUPAC Name: 3-[(4R,5S,6R)-7,7-dimethyl-3-oxatricyclo[4.4.0.01,5]decan-4-yl]but-2-enoic acid
• InChI: InChI=1S/C15H22O3/c1-9(7-10(16)17)12-11-13-14(2,3)5-4-6-15(11,13)8-18-12/h7,11-13H,4-6,8H2,1-3H3,(H,16,17)/t11-,12-,13+,15?/m0/s1
• InChI Key: ZTYVCEZGXCLVBN-KIFYNCCSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.7738	77.38%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6585	65.85%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8449	84.49%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9313	93.13%
P-glycoprotein inhibitior	-	0.8818	88.18%
P-glycoprotein substrate	-	0.8568	85.68%
CYP3A4 substrate	+	0.5728	57.28%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.9054	90.54%
CYP3A4 inhibition	-	0.7908	79.08%
CYP2C9 inhibition	-	0.5941	59.41%
CYP2C19 inhibition	-	0.6111	61.11%
CYP2D6 inhibition	-	0.8586	85.86%
CYP1A2 inhibition	-	0.5891	58.91%
CYP2C8 inhibition	-	0.7147	71.47%
CYP inhibitory promiscuity	-	0.7544	75.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8911	89.11%
Skin irritation	-	0.7199	71.99%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5514	55.14%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6345	63.45%
skin sensitisation	-	0.5735	57.35%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5620	56.20%
Acute Oral Toxicity (c)	III	0.6276	62.76%
Estrogen receptor binding	+	0.6871	68.71%
Androgen receptor binding	-	0.5430	54.30%
Thyroid receptor binding	+	0.6359	63.59%
Glucocorticoid receptor binding	+	0.6886	68.86%
Aromatase binding	-	0.6662	66.62%
PPAR gamma	+	0.5279	52.79%
Honey bee toxicity	-	0.7485	74.85%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9898	98.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.23%	94.45%
CHEMBL2061	P19793	Retinoid X receptor alpha	90.16%	91.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.15%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.23%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.87%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.72%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.44%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.07%	100.00%
CHEMBL1870	P28702	Retinoid X receptor beta	82.11%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.97%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.96%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.38%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.26%	99.23%
CHEMBL5028	O14672	ADAM10	80.18%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.00%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586886
• LOTUS: LTS0031940
• wikiData: Q77516835