Aspersclerolide C

Details

• Internal ID: 1a1f5069-691e-4e8f-ad86-fbe6bc3707c3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 5-[1-(2,4-dihydroxy-6-methylphenyl)propan-2-yl]-5-hydroxy-4-methoxyfuran-2-one
• SMILES (Canonical): CC1=CC(=CC(=C1CC(C)C2(C(=CC(=O)O2)OC)O)O)O
• SMILES (Isomeric): CC1=CC(=CC(=C1CC(C)C2(C(=CC(=O)O2)OC)O)O)O
• InChI: InChI=1S/C15H18O6/c1-8-4-10(16)6-12(17)11(8)5-9(2)15(19)13(20-3)7-14(18)21-15/h4,6-7,9,16-17,19H,5H2,1-3H3
• InChI Key: SKMMPVGVMIEAQV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9436	94.36%
Caco-2	+	0.6968	69.68%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5735	57.35%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.8613	86.13%
OATP1B3 inhibitior	+	0.8852	88.52%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8269	82.69%
P-glycoprotein inhibitior	-	0.9072	90.72%
P-glycoprotein substrate	-	0.8414	84.14%
CYP3A4 substrate	+	0.5406	54.06%
CYP2C9 substrate	+	0.7874	78.74%
CYP2D6 substrate	-	0.8674	86.74%
CYP3A4 inhibition	-	0.6559	65.59%
CYP2C9 inhibition	-	0.7124	71.24%
CYP2C19 inhibition	-	0.5140	51.40%
CYP2D6 inhibition	-	0.8888	88.88%
CYP1A2 inhibition	-	0.5370	53.70%
CYP2C8 inhibition	-	0.7135	71.35%
CYP inhibitory promiscuity	+	0.6703	67.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5648	56.48%
Eye corrosion	-	0.9728	97.28%
Eye irritation	-	0.9525	95.25%
Skin irritation	-	0.7198	71.98%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4391	43.91%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.6178	61.78%
skin sensitisation	-	0.7032	70.32%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6680	66.80%
Acute Oral Toxicity (c)	III	0.4173	41.73%
Estrogen receptor binding	+	0.5884	58.84%
Androgen receptor binding	+	0.6966	69.66%
Thyroid receptor binding	+	0.7357	73.57%
Glucocorticoid receptor binding	+	0.6107	61.07%
Aromatase binding	+	0.5374	53.74%
PPAR gamma	+	0.7140	71.40%
Honey bee toxicity	-	0.8276	82.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9862	98.62%

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	98.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.37%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.12%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.11%	94.73%
CHEMBL4208	P20618	Proteasome component C5	90.59%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.51%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.77%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.74%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.80%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	82.58%	93.18%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.48%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682630
• LOTUS: LTS0170835
• wikiData: Q105254922