Parahigginol C

Details

• Internal ID: b051d2d7-35aa-4213-bd63-ab722e283893
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-(2-hydroxy-4-methylphenyl)-6-methylheptan-4-yl] acetate
• InChI: InChI=1S/C17H26O3/c1-11(2)8-15(20-14(5)18)10-13(4)16-7-6-12(3)9-17(16)19/h6-7,9,11,13,15,19H,8,10H2,1-5H3
• InChI Key: LOSQGHYFSDCVBK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL455609

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.9078	90.78%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9379	93.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9237	92.37%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6053	60.53%
P-glycoprotein inhibitior	-	0.9157	91.57%
P-glycoprotein substrate	-	0.8603	86.03%
CYP3A4 substrate	-	0.5426	54.26%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8232	82.32%
CYP3A4 inhibition	-	0.8773	87.73%
CYP2C9 inhibition	-	0.5289	52.89%
CYP2C19 inhibition	-	0.7941	79.41%
CYP2D6 inhibition	-	0.8528	85.28%
CYP1A2 inhibition	-	0.5282	52.82%
CYP2C8 inhibition	-	0.7896	78.96%
CYP inhibitory promiscuity	-	0.7447	74.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6128	61.28%
Eye corrosion	-	0.9044	90.44%
Eye irritation	-	0.6318	63.18%
Skin irritation	-	0.7340	73.40%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6825	68.25%
Micronuclear	-	0.8625	86.25%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5223	52.23%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6198	61.98%
Acute Oral Toxicity (c)	III	0.7341	73.41%
Estrogen receptor binding	-	0.6652	66.52%
Androgen receptor binding	-	0.6615	66.15%
Thyroid receptor binding	+	0.5336	53.36%
Glucocorticoid receptor binding	-	0.6825	68.25%
Aromatase binding	-	0.6273	62.73%
PPAR gamma	-	0.8007	80.07%
Honey bee toxicity	-	0.9359	93.59%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5905	59.05%
Fish aquatic toxicity	+	0.9777	97.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.22%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	92.02%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.12%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.54%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.08%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.43%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.17%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.73%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.65%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.01%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.48%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11778319
• LOTUS: LTS0111783
• wikiData: Q105267149