Aspergoterpenin A

Details

• Internal ID: 674e58db-a863-45ce-817c-9f7d7d61e6c2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1R,9R)-1,9-dimethyl-8,13-dioxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
• InChI: InChI=1S/C14H16O4/c1-13-6-3-7-14(2,18-13)17-11-8-9(12(15)16)4-5-10(11)13/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)/t13-,14+/m1/s1
• InChI Key: GTKQSGJQKFIMAB-KGLIPLIRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	+	0.8625	86.25%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7015	70.15%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9285	92.85%
P-glycoprotein inhibitior	-	0.9544	95.44%
P-glycoprotein substrate	-	0.9252	92.52%
CYP3A4 substrate	-	0.5785	57.85%
CYP2C9 substrate	-	0.8135	81.35%
CYP2D6 substrate	-	0.8775	87.75%
CYP3A4 inhibition	-	0.8160	81.60%
CYP2C9 inhibition	-	0.9005	90.05%
CYP2C19 inhibition	-	0.9058	90.58%
CYP2D6 inhibition	-	0.9321	93.21%
CYP1A2 inhibition	-	0.5620	56.20%
CYP2C8 inhibition	-	0.5845	58.45%
CYP inhibitory promiscuity	-	0.9528	95.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6752	67.52%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.5544	55.44%
Skin irritation	-	0.6601	66.01%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8220	82.20%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	+	0.5104	51.04%
skin sensitisation	-	0.8352	83.52%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5056	50.56%
Acute Oral Toxicity (c)	III	0.6499	64.99%
Estrogen receptor binding	+	0.7772	77.72%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6047	60.47%
Glucocorticoid receptor binding	-	0.5241	52.41%
Aromatase binding	+	0.6136	61.36%
PPAR gamma	+	0.6450	64.50%
Honey bee toxicity	-	0.9838	98.38%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9333	93.33%

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	95.80%	91.11%
CHEMBL4208	P20618	Proteasome component C5	94.61%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.99%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.29%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.85%	87.67%
CHEMBL2581	P07339	Cathepsin D	85.52%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.31%	93.99%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.75%	94.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.20%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.94%	81.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.95%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.24%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.22%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684128
• LOTUS: LTS0263523
• wikiData: Q105018956