[(7R)-2,2,6,6,8,8-hexamethyl-5-oxo-7H-chromen-7-yl] acetate

Details

• Internal ID: 38a7dc5b-49c8-4c89-9307-a7ef5a291a66
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: [(7R)-2,2,6,6,8,8-hexamethyl-5-oxo-7H-chromen-7-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C2=C(C=CC(O2)(C)C)C(=O)C1(C)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C(C2=C(C=CC(O2)(C)C)C(=O)C1(C)C)(C)C
• InChI: InChI=1S/C17H24O4/c1-10(18)20-14-16(4,5)12(19)11-8-9-15(2,3)21-13(11)17(14,6)7/h8-9,14H,1-7H3/t14-/m0/s1
• InChI Key: VBCXPVGRCSYEBQ-AWEZNQCLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.6943	69.43%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7055	70.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8698	86.98%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9087	90.87%
P-glycoprotein inhibitior	-	0.7166	71.66%
P-glycoprotein substrate	-	0.9275	92.75%
CYP3A4 substrate	+	0.5514	55.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8967	89.67%
CYP3A4 inhibition	-	0.6260	62.60%
CYP2C9 inhibition	-	0.7934	79.34%
CYP2C19 inhibition	-	0.7402	74.02%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.7250	72.50%
CYP2C8 inhibition	-	0.8570	85.70%
CYP inhibitory promiscuity	-	0.5336	53.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Danger	0.4279	42.79%
Eye corrosion	-	0.9581	95.81%
Eye irritation	+	0.5427	54.27%
Skin irritation	-	0.5822	58.22%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5334	53.34%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6283	62.83%
skin sensitisation	-	0.6236	62.36%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7545	75.45%
Acute Oral Toxicity (c)	III	0.6594	65.94%
Estrogen receptor binding	+	0.8019	80.19%
Androgen receptor binding	-	0.7206	72.06%
Thyroid receptor binding	+	0.6487	64.87%
Glucocorticoid receptor binding	-	0.5661	56.61%
Aromatase binding	-	0.4887	48.87%
PPAR gamma	+	0.5631	56.31%
Honey bee toxicity	-	0.8335	83.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.9706	97.06%

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	97.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.90%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.67%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.64%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.42%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.23%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.42%	86.33%

Plants that contains it

• Syncarpia hillii

Cross-Links

• PubChem: 101678878
• LOTUS: LTS0240851
• wikiData: Q105283171