8-(2,3-Dihydroxy-3-methylbutyl)-7-(3-methylbut-2-enoxy)chromen-2-one

Details

• Internal ID: 8cbb9418-aa85-4b02-ab36-dd58f6fabed9
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-(2,3-dihydroxy-3-methylbutyl)-7-(3-methylbut-2-enoxy)chromen-2-one
• InChI: InChI=1S/C19H24O5/c1-12(2)9-10-23-15-7-5-13-6-8-17(21)24-18(13)14(15)11-16(20)19(3,4)22/h5-9,16,20,22H,10-11H2,1-4H3
• InChI Key: UZPHFSSGJMLBAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	+	0.6257	62.57%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8106	81.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.8778	87.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8868	88.68%
P-glycoprotein inhibitior	-	0.5823	58.23%
P-glycoprotein substrate	-	0.7836	78.36%
CYP3A4 substrate	-	0.5091	50.91%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8130	81.30%
CYP3A4 inhibition	-	0.9474	94.74%
CYP2C9 inhibition	-	0.6956	69.56%
CYP2C19 inhibition	+	0.6107	61.07%
CYP2D6 inhibition	-	0.7711	77.11%
CYP1A2 inhibition	+	0.8396	83.96%
CYP2C8 inhibition	-	0.6484	64.84%
CYP inhibitory promiscuity	-	0.7910	79.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7101	71.01%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8141	81.41%
Skin irritation	-	0.7847	78.47%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6646	66.46%
Micronuclear	-	0.5826	58.26%
Hepatotoxicity	+	0.6931	69.31%
skin sensitisation	-	0.7411	74.11%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6386	63.86%
Acute Oral Toxicity (c)	III	0.5304	53.04%
Estrogen receptor binding	+	0.8272	82.72%
Androgen receptor binding	+	0.6729	67.29%
Thyroid receptor binding	+	0.5892	58.92%
Glucocorticoid receptor binding	+	0.7307	73.07%
Aromatase binding	+	0.7606	76.06%
PPAR gamma	+	0.8895	88.95%
Honey bee toxicity	-	0.8333	83.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.16%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.03%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.53%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.11%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.80%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.86%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.24%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.65%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.15%	99.23%

Plants that contains it

• Clausena anisata

Cross-Links

• PubChem: 14376448
• LOTUS: LTS0030944
• wikiData: Q105282383