amoenolide K 19-acetate

Details

• Internal ID: b54bac3c-d0b9-4f57-95cc-46f1b1176bc4
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• InChI: InChI=1S/C22H32O8/c1-13-7-16(25)18-19(3,11-27-14(2)23)8-15(24)9-20(18,4)22(13)6-5-21(29-30-22)10-17(26)28-12-21/h15-16,18,24-25H,1,5-12H2,2-4H3/t15-,16-,18-,19+,20-,21-,22+/m0/s1
• InChI Key: BQRQUORTBMRQBJ-FKLQPWQQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₈
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.20971797 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9220	92.20%
Caco-2	-	0.5943	59.43%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7286	72.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8115	81.15%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5771	57.71%
BSEP inhibitior	+	0.7783	77.83%
P-glycoprotein inhibitior	-	0.5939	59.39%
P-glycoprotein substrate	-	0.5343	53.43%
CYP3A4 substrate	+	0.6872	68.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.7508	75.08%
CYP2C9 inhibition	-	0.8753	87.53%
CYP2C19 inhibition	-	0.8700	87.00%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.8474	84.74%
CYP2C8 inhibition	+	0.5330	53.30%
CYP inhibitory promiscuity	-	0.9221	92.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4839	48.39%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.8875	88.75%
Skin irritation	+	0.4907	49.07%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6050	60.50%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8705	87.05%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7458	74.58%
Acute Oral Toxicity (c)	I	0.4087	40.87%
Estrogen receptor binding	+	0.6921	69.21%
Androgen receptor binding	+	0.6801	68.01%
Thyroid receptor binding	+	0.5765	57.65%
Glucocorticoid receptor binding	+	0.8327	83.27%
Aromatase binding	+	0.8385	83.85%
PPAR gamma	+	0.5700	57.00%
Honey bee toxicity	-	0.7202	72.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.9824	98.24%

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	97.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.00%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.87%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.53%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.24%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.92%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.94%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.88%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.88%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	84.77%	98.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.67%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.66%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.49%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.90%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.75%	99.23%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.59%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101684212
• LOTUS: LTS0045572
• wikiData: Q104944527