Isoasatone A

Details

• Internal ID: fb3952f4-9f4d-4087-901c-626b20ca2fb0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1S,2S,8R)-3,3,5,8,10,10-hexamethoxy-11-[(E)-prop-1-enyl]-7-prop-2-enyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
• InChI: InChI=1S/C24H32O8/c1-9-11-15-13-22(28-4)20(26)23(29-5,30-6)17(15)18-21(22,12-10-2)14-16(27-3)19(25)24(18,31-7)32-8/h9-11,13-14,17-18H,2,12H2,1,3-8H3/b11-9+/t17-,18+,21?,22+/m1/s1
• InChI Key: JSAXPXNTZVWWDV-PGNHJLLYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₈
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.20971797 g/mol
• Topological Polar Surface Area (TPSA): 89.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 67451-73-4
• HY-N6994
• AC-35009
• CS-0101445

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.5355	53.55%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6790	67.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8861	88.61%
OATP1B3 inhibitior	+	0.9149	91.49%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4539	45.39%
P-glycoprotein inhibitior	+	0.6569	65.69%
P-glycoprotein substrate	-	0.5591	55.91%
CYP3A4 substrate	+	0.5884	58.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	+	0.5261	52.61%
CYP2C9 inhibition	-	0.9153	91.53%
CYP2C19 inhibition	-	0.8279	82.79%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.7910	79.10%
CYP2C8 inhibition	+	0.5187	51.87%
CYP inhibitory promiscuity	-	0.5818	58.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8706	87.06%
Carcinogenicity (trinary)	Non-required	0.5264	52.64%
Eye corrosion	-	0.9701	97.01%
Eye irritation	-	0.8548	85.48%
Skin irritation	-	0.6907	69.07%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3751	37.51%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5392	53.92%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.5489	54.89%
Estrogen receptor binding	+	0.7172	71.72%
Androgen receptor binding	+	0.7278	72.78%
Thyroid receptor binding	+	0.7003	70.03%
Glucocorticoid receptor binding	+	0.7034	70.34%
Aromatase binding	+	0.6349	63.49%
PPAR gamma	+	0.6128	61.28%
Honey bee toxicity	-	0.6872	68.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9851	98.51%

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	95.28%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.46%	89.34%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.16%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	92.62%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.48%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.59%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.48%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	83.62%	93.31%
CHEMBL1902	P62942	FK506-binding protein 1A	83.05%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.52%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.75%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.69%	90.24%

Plants that contains it

• Asarum fauriei var. takaoi
• Asarum splendens

Cross-Links

• PubChem: 146014680
• LOTUS: LTS0179716
• wikiData: Q104397768