Ligustiphenol

Details

• Internal ID: 3891ba06-f3fd-48a9-bed0-8ac72c2399ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E,2S)-2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one
• InChI: InChI=1S/C15H20O4/c1-10-5-6-11(12(16)9-10)15(4,19)13(17)7-8-14(2,3)18/h5-9,16,18-19H,1-4H3/b8-7+/t15-/m0/s1
• InChI Key: QXFMVTGSYGOMCS-KIUWMYQTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.6635	66.35%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7975	79.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5620	56.20%
P-glycoprotein inhibitior	-	0.9309	93.09%
P-glycoprotein substrate	-	0.9455	94.55%
CYP3A4 substrate	-	0.5899	58.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8426	84.26%
CYP3A4 inhibition	+	0.6080	60.80%
CYP2C9 inhibition	-	0.5350	53.50%
CYP2C19 inhibition	-	0.7560	75.60%
CYP2D6 inhibition	-	0.8959	89.59%
CYP1A2 inhibition	+	0.7422	74.22%
CYP2C8 inhibition	-	0.8015	80.15%
CYP inhibitory promiscuity	-	0.5784	57.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7961	79.61%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.8430	84.30%
Eye irritation	+	0.8614	86.14%
Skin irritation	+	0.5411	54.11%
Skin corrosion	-	0.6053	60.53%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7794	77.94%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.7397	73.97%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6040	60.40%
Acute Oral Toxicity (c)	III	0.8476	84.76%
Estrogen receptor binding	+	0.8817	88.17%
Androgen receptor binding	-	0.5981	59.81%
Thyroid receptor binding	+	0.7479	74.79%
Glucocorticoid receptor binding	+	0.8361	83.61%
Aromatase binding	+	0.6907	69.07%
PPAR gamma	+	0.6596	65.96%
Honey bee toxicity	-	0.9456	94.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9702	97.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.35%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.25%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.29%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	86.44%	91.49%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.97%	93.65%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.75%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.35%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.55%	94.62%

Plants that contains it

• Ostericum grossiserratum

Cross-Links

• PubChem: 26238733
• LOTUS: LTS0144261
• wikiData: Q105229581