Phellinulin H

Details

• Internal ID: 6c81d878-ff05-42ef-97ea-fc96a8641a79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-[(1R,5S)-5-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoic acid
• SMILES (Canonical): CC(=CC(=O)O)C=CC1C(=C)C(CCC1(C)C)O
• SMILES (Isomeric): CC(=CC(=O)O)C=C[C@H]1C(=C)[C@H](CCC1(C)C)O
• InChI: InChI=1S/C15H22O3/c1-10(9-14(17)18)5-6-12-11(2)13(16)7-8-15(12,3)4/h5-6,9,12-13,16H,2,7-8H2,1,3-4H3,(H,17,18)/t12-,13-/m0/s1
• InChI Key: YFJXKBYNUFZYTL-STQMWFEESA-N
• Popularity: 1 reference 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): 57.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.6268	62.68%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8330	83.30%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8490	84.90%
P-glycoprotein inhibitior	-	0.9539	95.39%
P-glycoprotein substrate	-	0.8609	86.09%
CYP3A4 substrate	+	0.5839	58.39%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.9082	90.82%
CYP3A4 inhibition	-	0.8455	84.55%
CYP2C9 inhibition	-	0.8769	87.69%
CYP2C19 inhibition	-	0.8861	88.61%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	-	0.9197	91.97%
CYP2C8 inhibition	-	0.8742	87.42%
CYP inhibitory promiscuity	-	0.9437	94.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.9744	97.44%
Eye irritation	-	0.8978	89.78%
Skin irritation	+	0.6413	64.13%
Skin corrosion	-	0.8858	88.58%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6831	68.31%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7865	78.65%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6335	63.35%
Acute Oral Toxicity (c)	III	0.6956	69.56%
Estrogen receptor binding	-	0.7799	77.99%
Androgen receptor binding	-	0.7050	70.50%
Thyroid receptor binding	-	0.5062	50.62%
Glucocorticoid receptor binding	-	0.6441	64.41%
Aromatase binding	-	0.6352	63.52%
PPAR gamma	+	0.6495	64.95%
Honey bee toxicity	-	0.8646	86.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9715	97.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.17%	90.17%
CHEMBL2061	P19793	Retinoid X receptor alpha	94.07%	91.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.07%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	91.42%	95.00%
CHEMBL2004	P48443	Retinoid X receptor gamma	89.35%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.18%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.91%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.88%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.60%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	80.86%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	80.71%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684169
• LOTUS: LTS0036417
• wikiData: Q105347624