Dihydrosuberenol

Details

• Internal ID: b4434d3c-74db-4ac2-920a-f5f77522cb7b
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6-(3-hydroxy-3-methylbutyl)-7-methoxychromen-2-one
• InChI: InChI=1S/C15H18O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-5,8-9,17H,6-7H2,1-3H3
• InChI Key: YCIWLTLAWPAWSP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEBI:174459
• DTXSID001189299
• 6-(3-hydroxy-3-methylbutyl)-7-methoxychromen-2-one
• 6-(3-Hydroxy-3-methylbutyl)-7-methoxy-2H-1-benzopyran-2-one
• 81892-79-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.8390	83.90%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7322	73.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9061	90.61%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7065	70.65%
P-glycoprotein inhibitior	-	0.9369	93.69%
P-glycoprotein substrate	-	0.7376	73.76%
CYP3A4 substrate	-	0.5499	54.99%
CYP2C9 substrate	-	0.6506	65.06%
CYP2D6 substrate	-	0.8062	80.62%
CYP3A4 inhibition	-	0.8125	81.25%
CYP2C9 inhibition	-	0.8064	80.64%
CYP2C19 inhibition	-	0.9102	91.02%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.5877	58.77%
CYP2C8 inhibition	-	0.6685	66.85%
CYP inhibitory promiscuity	-	0.9371	93.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6877	68.77%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.6103	61.03%
Skin irritation	-	0.7466	74.66%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.5837	58.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7537	75.37%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8786	87.86%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6267	62.67%
Acute Oral Toxicity (c)	III	0.5517	55.17%
Estrogen receptor binding	+	0.8383	83.83%
Androgen receptor binding	+	0.5498	54.98%
Thyroid receptor binding	-	0.5200	52.00%
Glucocorticoid receptor binding	+	0.6536	65.36%
Aromatase binding	+	0.7120	71.20%
PPAR gamma	+	0.8149	81.49%
Honey bee toxicity	-	0.8967	89.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5351	53.51%
Fish aquatic toxicity	+	0.9551	95.51%

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	97.18%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.22%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.11%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.19%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.01%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	87.07%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.84%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.96%	96.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.30%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.70%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.41%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14077805
• LOTUS: LTS0267428
• wikiData: Q105346313