Phellilin A

Details

• Internal ID: 77cc6740-7ade-403f-adc8-f8f450171e0f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 3-[(2S)-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-inden-2-yl]but-2-enoic acid
• InChI: InChI=1S/C15H20O3/c1-9(6-14(17)18)10-7-11-12(8-10)15(2,3)5-4-13(11)16/h6,10H,4-5,7-8H2,1-3H3,(H,17,18)/t10-/m1/s1
• InChI Key: KWLZQMPOIJYXDR-SNVBAGLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• RefChem:172531
• CHEBI:208024
• 3-[(2S)-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-inden-2-yl]but-2-enoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.6893	68.93%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8011	80.11%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.8409	84.09%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6064	60.64%
P-glycoprotein inhibitior	-	0.9438	94.38%
P-glycoprotein substrate	-	0.9101	91.01%
CYP3A4 substrate	+	0.5251	52.51%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.8876	88.76%
CYP2C9 inhibition	-	0.8526	85.26%
CYP2C19 inhibition	-	0.8923	89.23%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.8683	86.83%
CYP2C8 inhibition	-	0.9322	93.22%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5615	56.15%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.7135	71.35%
Skin irritation	+	0.6666	66.66%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4143	41.43%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5133	51.33%
skin sensitisation	+	0.6169	61.69%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4872	48.72%
Acute Oral Toxicity (c)	III	0.7406	74.06%
Estrogen receptor binding	-	0.6720	67.20%
Androgen receptor binding	-	0.6256	62.56%
Thyroid receptor binding	-	0.7117	71.17%
Glucocorticoid receptor binding	-	0.6169	61.69%
Aromatase binding	-	0.7888	78.88%
PPAR gamma	+	0.5464	54.64%
Honey bee toxicity	-	0.8353	83.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9910	99.10%

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	98.56%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.97%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.83%	96.09%
CHEMBL1870	P28702	Retinoid X receptor beta	88.92%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.45%	95.56%
CHEMBL2061	P19793	Retinoid X receptor alpha	88.03%	91.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.64%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.59%	98.95%
CHEMBL2004	P48443	Retinoid X receptor gamma	85.65%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.08%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.08%	91.19%
CHEMBL1902	P62942	FK506-binding protein 1A	84.63%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.32%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.38%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586893
• LOTUS: LTS0114951
• wikiData: Q77516995