5,7-Dihydroxy-8-isobutyryl-2,2-dimethylchroman

Details

• Internal ID: fd3c3701-57fe-4a6f-965b-a30eb289be7f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-2-methylpropan-1-one
• InChI: InChI=1S/C15H20O4/c1-8(2)13(18)12-11(17)7-10(16)9-5-6-15(3,4)19-14(9)12/h7-8,16-17H,5-6H2,1-4H3
• InChI Key: VGXHNPADIPGEJM-UHFFFAOYSA-N
• Popularity: 5 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): 66.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9676	96.76%
Caco-2	+	0.7927	79.27%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7559	75.59%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.9497	94.97%
P-glycoprotein inhibitior	-	0.9348	93.48%
P-glycoprotein substrate	-	0.9205	92.05%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.5571	55.71%
CYP2C9 inhibition	-	0.6893	68.93%
CYP2C19 inhibition	-	0.7392	73.92%
CYP2D6 inhibition	-	0.8209	82.09%
CYP1A2 inhibition	+	0.8852	88.52%
CYP2C8 inhibition	-	0.8917	89.17%
CYP inhibitory promiscuity	-	0.7564	75.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6782	67.82%
Eye corrosion	-	0.9870	98.70%
Eye irritation	+	0.5561	55.61%
Skin irritation	-	0.6439	64.39%
Skin corrosion	-	0.8707	87.07%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6096	60.96%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5129	51.29%
skin sensitisation	-	0.7861	78.61%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6282	62.82%
Acute Oral Toxicity (c)	III	0.7331	73.31%
Estrogen receptor binding	+	0.7806	78.06%
Androgen receptor binding	+	0.5656	56.56%
Thyroid receptor binding	+	0.6857	68.57%
Glucocorticoid receptor binding	+	0.6751	67.51%
Aromatase binding	-	0.6918	69.18%
PPAR gamma	+	0.6113	61.13%
Honey bee toxicity	-	0.8961	89.61%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9226	92.26%

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	99.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.60%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.91%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.30%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.28%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.75%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.06%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.73%	99.15%

Plants that contains it

• Helichrysum platypterum

Cross-Links

• PubChem: 129835970
• LOTUS: LTS0181701
• wikiData: Q105286168