4-Hydroxygrenoblone

Details

• Internal ID: 0c67ff99-3770-4b2e-a9b3-6ab003cff524
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 8-hydroxy-7-[3-(4-hydroxyphenyl)propanoyl]-2,2,5-trimethyl-5-(3-methylbut-2-enyl)chromen-6-one
• InChI: InChI=1S/C26H30O5/c1-16(2)12-15-26(5)19-13-14-25(3,4)31-23(19)22(29)21(24(26)30)20(28)11-8-17-6-9-18(27)10-7-17/h6-7,9-10,12-14,27,29H,8,11,15H2,1-5H3
• InChI Key: OMAKHIMGWFTYNH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₅
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 104406-78-2
• RefChem:293411
• DTXSID90908960
• 8-Hydroxy-7-[3-(4-hydroxyphenyl)propanoyl]-2,2,5-trimethyl-5-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-6(5H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	-	0.5260	52.60%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7650	76.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7915	79.15%
OATP1B3 inhibitior	+	0.9614	96.14%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9853	98.53%
P-glycoprotein inhibitior	+	0.7612	76.12%
P-glycoprotein substrate	+	0.5151	51.51%
CYP3A4 substrate	+	0.6473	64.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8594	85.94%
CYP3A4 inhibition	-	0.5972	59.72%
CYP2C9 inhibition	-	0.6113	61.13%
CYP2C19 inhibition	-	0.6928	69.28%
CYP2D6 inhibition	-	0.7672	76.72%
CYP1A2 inhibition	+	0.5240	52.40%
CYP2C8 inhibition	+	0.6842	68.42%
CYP inhibitory promiscuity	-	0.5732	57.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5912	59.12%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.6929	69.29%
Skin irritation	-	0.5900	59.00%
Skin corrosion	-	0.8949	89.49%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6609	66.09%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5261	52.61%
skin sensitisation	-	0.7152	71.52%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6744	67.44%
Acute Oral Toxicity (c)	III	0.6365	63.65%
Estrogen receptor binding	+	0.8415	84.15%
Androgen receptor binding	+	0.7090	70.90%
Thyroid receptor binding	+	0.6387	63.87%
Glucocorticoid receptor binding	+	0.7659	76.59%
Aromatase binding	+	0.6775	67.75%
PPAR gamma	+	0.8092	80.92%
Honey bee toxicity	-	0.8286	82.86%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9757	97.57%

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	96.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.27%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.05%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.05%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.01%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.72%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.21%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.77%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.99%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.96%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.53%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.13%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 184300
• LOTUS: LTS0214935
• wikiData: Q82878477