Axinysone C

Details

• Internal ID: 25bf7fe6-c2f5-42fb-beff-084bf5c33722
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids
• IUPAC Name: (1aS,4R,7S,7aS,7bR)-4-hydroperoxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
• InChI: InChI=1S/C15H22O3/c1-8-5-6-11(18-17)9-7-10(16)12-13(14(12,2)3)15(8,9)4/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11+,12-,13+,15+/m0/s1
• InChI Key: BMIGITXCSNEZHP-VCKDSHSUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL461881

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7663	76.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7597	75.97%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8923	89.23%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9688	96.88%
P-glycoprotein inhibitior	-	0.8527	85.27%
P-glycoprotein substrate	-	0.8636	86.36%
CYP3A4 substrate	+	0.5764	57.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	-	0.6703	67.03%
CYP2C9 inhibition	-	0.5989	59.89%
CYP2C19 inhibition	-	0.6031	60.31%
CYP2D6 inhibition	-	0.8921	89.21%
CYP1A2 inhibition	-	0.6154	61.54%
CYP2C8 inhibition	-	0.8727	87.27%
CYP inhibitory promiscuity	-	0.6237	62.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8443	84.43%
Carcinogenicity (trinary)	Non-required	0.5029	50.29%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.9424	94.24%
Skin irritation	-	0.5606	56.06%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.6428	64.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4064	40.64%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5251	52.51%
skin sensitisation	-	0.5973	59.73%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4496	44.96%
Acute Oral Toxicity (c)	III	0.6585	65.85%
Estrogen receptor binding	-	0.5156	51.56%
Androgen receptor binding	+	0.5945	59.45%
Thyroid receptor binding	+	0.5732	57.32%
Glucocorticoid receptor binding	-	0.5066	50.66%
Aromatase binding	-	0.6825	68.25%
PPAR gamma	-	0.7696	76.96%
Honey bee toxicity	-	0.8569	85.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5950	59.50%
Fish aquatic toxicity	+	0.9827	98.27%

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	95.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.97%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.99%	97.09%
CHEMBL4072	P07858	Cathepsin B	84.22%	93.67%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.18%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.07%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25179927
• LOTUS: LTS0121806
• wikiData: Q104938411