Aspergide

Details

• Internal ID: d3b8f7c3-145c-4dc7-b06f-42ebe50cc0cb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (3R,7E,9R,11R)-9,11-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
• InChI: InChI=1S/C18H20O6/c1-4-9-6-10(5-2)13-11(14(19)23-16(13)21)8-18(3)12(7-9)15(20)24-17(18)22/h7,9-10H,4-6,8H2,1-3H3/b12-7-/t9-,10-,18-/m1/s1
• InChI Key: UQDSFYQHSIUJQU-VTIRPRIZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (3R,7E,9R,11R)-9,11-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
• (3R,7E,9R,11R)-9,11-diethyl-3-methyl-5,14-dioxatricyclo(10.3.0.03,7)pentadeca-1(12),7-diene-4,6,13,15-tetrone
• RefChem:114790
• SCHEMBL29804695
• CHEBI:213101

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.9018	90.18%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4775	47.75%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8838	88.38%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6712	67.12%
P-glycoprotein inhibitior	-	0.7172	71.72%
P-glycoprotein substrate	-	0.7234	72.34%
CYP3A4 substrate	+	0.5508	55.08%
CYP2C9 substrate	-	0.8093	80.93%
CYP2D6 substrate	-	0.8737	87.37%
CYP3A4 inhibition	-	0.7830	78.30%
CYP2C9 inhibition	-	0.8208	82.08%
CYP2C19 inhibition	-	0.8434	84.34%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.6308	63.08%
CYP2C8 inhibition	-	0.6829	68.29%
CYP inhibitory promiscuity	-	0.8591	85.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4552	45.52%
Eye corrosion	-	0.9325	93.25%
Eye irritation	-	0.8095	80.95%
Skin irritation	+	0.4917	49.17%
Skin corrosion	-	0.8486	84.86%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4552	45.52%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6314	63.14%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6064	60.64%
Acute Oral Toxicity (c)	III	0.6355	63.55%
Estrogen receptor binding	+	0.5343	53.43%
Androgen receptor binding	+	0.6156	61.56%
Thyroid receptor binding	-	0.7452	74.52%
Glucocorticoid receptor binding	+	0.6164	61.64%
Aromatase binding	-	0.6395	63.95%
PPAR gamma	+	0.5475	54.75%
Honey bee toxicity	-	0.8097	80.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.56%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.18%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.09%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.43%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.37%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590553
• LOTUS: LTS0168490
• wikiData: Q105277188