Aspergoterpenin B

Details

• Internal ID: ab29972b-b38b-4343-a559-19a44de14034
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(2S)-6-carboxy-2-hydroxyheptan-2-yl]-3-hydroxybenzoic acid
• SMILES (Canonical): CC(CCCC(C)(C1=C(C=C(C=C1)C(=O)O)O)O)C(=O)O
• SMILES (Isomeric): CC(CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)O)C(=O)O
• InChI: InChI=1S/C15H20O6/c1-9(13(17)18)4-3-7-15(2,21)11-6-5-10(14(19)20)8-12(11)16/h5-6,8-9,16,21H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)/t9?,15-/m0/s1
• InChI Key: QCWCADCWFPVLMA-POGJTHQKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₆
• Molecular Weight: 296.31 g/mol
• Exact Mass: 296.12598835 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9346	93.46%
Caco-2	+	0.7082	70.82%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8299	82.99%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8194	81.94%
P-glycoprotein inhibitior	-	0.9533	95.33%
P-glycoprotein substrate	-	0.7448	74.48%
CYP3A4 substrate	-	0.6250	62.50%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8715	87.15%
CYP3A4 inhibition	-	0.7716	77.16%
CYP2C9 inhibition	-	0.7316	73.16%
CYP2C19 inhibition	-	0.9392	93.92%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.8230	82.30%
CYP2C8 inhibition	-	0.6948	69.48%
CYP inhibitory promiscuity	-	0.9613	96.13%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.7156	71.56%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.5901	59.01%
Skin irritation	-	0.5369	53.69%
Skin corrosion	-	0.7696	76.96%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6821	68.21%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6051	60.51%
skin sensitisation	-	0.6721	67.21%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8144	81.44%
Acute Oral Toxicity (c)	III	0.6442	64.42%
Estrogen receptor binding	+	0.6190	61.90%
Androgen receptor binding	+	0.5724	57.24%
Thyroid receptor binding	+	0.6864	68.64%
Glucocorticoid receptor binding	-	0.4886	48.86%
Aromatase binding	-	0.5166	51.66%
PPAR gamma	+	0.7928	79.28%
Honey bee toxicity	-	0.9703	97.03%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9707	97.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.92%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.79%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.71%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.48%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.57%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.05%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	89.63%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.87%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.16%	91.11%
CHEMBL3194	P02766	Transthyretin	86.74%	90.71%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	85.42%	98.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.21%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.21%	96.09%
CHEMBL236	P41143	Delta opioid receptor	82.13%	99.35%

Plants that contains it

• Piper scutifolium

Cross-Links

• PubChem: 146684129
• LOTUS: LTS0034066
• wikiData: Q105114906