Aspergoterpenin C

Details

• Internal ID: 0d781099-4215-4828-a1f2-d5d787ebeb22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 4-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoate
• InChI: InChI=1S/C16H24O5/c1-15(2,19)8-5-9-16(3,20)12-7-6-11(10-13(12)17)14(18)21-4/h6-7,10,17,19-20H,5,8-9H2,1-4H3/t16-/m0/s1
• InChI Key: VEIQUPXZHBFTEP-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₅
• Molecular Weight: 296.36 g/mol
• Exact Mass: 296.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9693	96.93%
Caco-2	+	0.7665	76.65%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8331	83.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.8846	88.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6239	62.39%
P-glycoprotein inhibitior	-	0.9201	92.01%
P-glycoprotein substrate	-	0.7364	73.64%
CYP3A4 substrate	-	0.5310	53.10%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8105	81.05%
CYP3A4 inhibition	-	0.7311	73.11%
CYP2C9 inhibition	+	0.6158	61.58%
CYP2C19 inhibition	-	0.8047	80.47%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	-	0.5544	55.44%
CYP2C8 inhibition	+	0.7029	70.29%
CYP inhibitory promiscuity	-	0.8815	88.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8211	82.11%
Carcinogenicity (trinary)	Non-required	0.6670	66.70%
Eye corrosion	-	0.9846	98.46%
Eye irritation	+	0.6443	64.43%
Skin irritation	-	0.6315	63.15%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4831	48.31%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	-	0.7024	70.24%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7012	70.12%
Acute Oral Toxicity (c)	III	0.5525	55.25%
Estrogen receptor binding	+	0.8879	88.79%
Androgen receptor binding	-	0.5636	56.36%
Thyroid receptor binding	+	0.7049	70.49%
Glucocorticoid receptor binding	+	0.6353	63.53%
Aromatase binding	+	0.7156	71.56%
PPAR gamma	+	0.6899	68.99%
Honey bee toxicity	-	0.9502	95.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9484	94.84%

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	94.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.65%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	90.27%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.84%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.10%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.09%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.80%	96.90%
CHEMBL2535	P11166	Glucose transporter	81.87%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.67%	91.07%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.24%	85.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684130
• LOTUS: LTS0185434
• wikiData: Q105284622