[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-7-oxo-5,6-dihydro-3H-chromen-4-yl] acetate

Details

• Internal ID: c424629e-21de-4467-ba6d-42db35560b52
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: [6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-7-oxo-5,6-dihydro-3H-chromen-4-yl] acetate
• InChI: InChI=1S/C18H24O5/c1-10(2)6-7-12-16(21)14(20)8-13-15(22-11(3)19)9-18(4,5)23-17(12)13/h6,14,20H,7-9H2,1-5H3
• InChI Key: QOWLJPDMUSNARC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₅
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	+	0.6788	67.88%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7460	74.60%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.8536	85.36%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6116	61.16%
P-glycoprotein inhibitior	-	0.8005	80.05%
P-glycoprotein substrate	-	0.8189	81.89%
CYP3A4 substrate	+	0.5972	59.72%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	+	0.5385	53.85%
CYP2C9 inhibition	-	0.9066	90.66%
CYP2C19 inhibition	-	0.8738	87.38%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.8810	88.10%
CYP2C8 inhibition	-	0.8062	80.62%
CYP inhibitory promiscuity	-	0.9216	92.16%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6408	64.08%
Eye corrosion	-	0.9906	99.06%
Eye irritation	+	0.6005	60.05%
Skin irritation	+	0.5396	53.96%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4916	49.16%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.7678	76.78%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.8856	88.56%
Acute Oral Toxicity (c)	III	0.5539	55.39%
Estrogen receptor binding	+	0.7758	77.58%
Androgen receptor binding	+	0.5434	54.34%
Thyroid receptor binding	-	0.5781	57.81%
Glucocorticoid receptor binding	+	0.6262	62.62%
Aromatase binding	-	0.5238	52.38%
PPAR gamma	+	0.6578	65.78%
Honey bee toxicity	-	0.7596	75.96%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	95.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.24%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.97%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.89%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.94%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.17%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.89%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.45%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.62%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.59%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.32%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.29%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.83%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.71%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162948986
• LOTUS: LTS0114282
• wikiData: Q104196038