Asperaculin A

Details

• Internal ID: 7084dd85-4cbe-43e6-bb38-19ac5e5d4cb7
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,4S,8S,11S)-1-hydroxy-8,10,10-trimethyl-3,6-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,5-dione
• InChI: InChI=1S/C15H20O5/c1-12(2)6-13(3)7-19-10(16)9-15(13)8(12)4-5-14(15,18)11(17)20-9/h8-9,18H,4-7H2,1-3H3/t8-,9+,13+,14+,15?/m0/s1
• InChI Key: IOZFYMWZBPHFEH-WZQQFTANSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEBI:68202
• CHEMBL1813667
• Q27136695
• rel-(2aS,4aS,6aS,9aS)-2a-Hydroxy-5,5,6a-trimethyloctahydro-2H-1,8-dioxapentaleno[1,6-cd]indene-2,9(9aH)-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9492	94.92%
Caco-2	+	0.5490	54.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8353	83.53%
OATP2B1 inhibitior	-	0.8463	84.63%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.8441	84.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6614	66.14%
BSEP inhibitior	-	0.9338	93.38%
P-glycoprotein inhibitior	-	0.8702	87.02%
P-glycoprotein substrate	-	0.7575	75.75%
CYP3A4 substrate	+	0.5652	56.52%
CYP2C9 substrate	-	0.6156	61.56%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.8610	86.10%
CYP2C9 inhibition	-	0.8892	88.92%
CYP2C19 inhibition	-	0.9140	91.40%
CYP2D6 inhibition	-	0.9699	96.99%
CYP1A2 inhibition	-	0.8851	88.51%
CYP2C8 inhibition	-	0.9022	90.22%
CYP inhibitory promiscuity	-	0.9928	99.28%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6032	60.32%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.7433	74.33%
Skin irritation	-	0.6156	61.56%
Skin corrosion	-	0.8729	87.29%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6472	64.72%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.9002	90.02%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.8616	86.16%
Acute Oral Toxicity (c)	III	0.4622	46.22%
Estrogen receptor binding	+	0.7872	78.72%
Androgen receptor binding	+	0.7349	73.49%
Thyroid receptor binding	-	0.6255	62.55%
Glucocorticoid receptor binding	-	0.7489	74.89%
Aromatase binding	-	0.7031	70.31%
PPAR gamma	-	0.5912	59.12%
Honey bee toxicity	-	0.9262	92.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8958	89.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.56%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.85%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.81%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL4072	P07858	Cathepsin B	86.34%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.64%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.89%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.39%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.86%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.12%	96.77%
CHEMBL2581	P07339	Cathepsin D	81.28%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53388302
• LOTUS: LTS0160178
• wikiData: Q27136695