Aspersitin

Details

• Internal ID: bdc1e53e-641a-460d-a103-c4994e3a6163
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2S)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
• InChI: InChI=1S/C14H21NO4/c1-6-7(2)10(16)9-11(19-5)8(3)13(17)14(4,18)12(9)15/h7,18H,6,15H2,1-5H3/t7-,14+/m0/s1
• InChI Key: UYJPMNCMOPWWNM-JKYUHCHBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁NO₄
• Molecular Weight: 267.32 g/mol
• Exact Mass: 267.14705815 g/mol
• Topological Polar Surface Area (TPSA): 89.60 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• Y2FGX783X7
• UNII-Y2FGX783X7
• 86996-89-6
• 2,4-Cyclohexadien-1-one, 5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-((2S)-2-methyl-1-oxobutyl)-, (6R)-
• 2,4-Cyclohexadien-1-one, 5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-(2-methyl-1-oxobutyl)-, (R-(R*,S*))-
• Apersitin
• Q27294177

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9197	91.97%
Caco-2	+	0.5067	50.67%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5384	53.84%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8908	89.08%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7875	78.75%
P-glycoprotein inhibitior	-	0.9115	91.15%
P-glycoprotein substrate	-	0.7497	74.97%
CYP3A4 substrate	-	0.5215	52.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.7296	72.96%
CYP2C9 inhibition	-	0.8600	86.00%
CYP2C19 inhibition	-	0.7773	77.73%
CYP2D6 inhibition	-	0.8787	87.87%
CYP1A2 inhibition	-	0.8615	86.15%
CYP2C8 inhibition	-	0.9098	90.98%
CYP inhibitory promiscuity	-	0.8415	84.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8496	84.96%
Carcinogenicity (trinary)	Non-required	0.5346	53.46%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.5332	53.32%
Skin irritation	-	0.7986	79.86%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7292	72.92%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5158	51.58%
skin sensitisation	-	0.8044	80.44%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6781	67.81%
Acute Oral Toxicity (c)	III	0.6004	60.04%
Estrogen receptor binding	-	0.5959	59.59%
Androgen receptor binding	-	0.6719	67.19%
Thyroid receptor binding	-	0.5926	59.26%
Glucocorticoid receptor binding	+	0.5386	53.86%
Aromatase binding	-	0.7577	75.77%
PPAR gamma	-	0.6072	60.72%
Honey bee toxicity	-	0.9366	93.66%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7750	77.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.76%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.45%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.64%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.44%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.14%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.64%	95.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.92%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.33%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101294918
• LOTUS: LTS0238010
• wikiData: Q27294177