7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one

Details

• Internal ID: 98026e27-29aa-48f2-aa9e-cd851cf4abb9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 7-(hydroxymethyl)-5-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
• InChI: InChI=1S/C10H14O4/c1-13-9-2-6(4-11)8-5-14-10(12)3-7(8)9/h2,7-9,11H,3-5H2,1H3
• InChI Key: JSLPGGGPWKHMKK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9406	94.06%
Caco-2	+	0.5715	57.15%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7026	70.26%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9613	96.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9478	94.78%
P-glycoprotein inhibitior	-	0.9720	97.20%
P-glycoprotein substrate	-	0.8607	86.07%
CYP3A4 substrate	-	0.5339	53.39%
CYP2C9 substrate	-	0.6140	61.40%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.8174	81.74%
CYP2C9 inhibition	-	0.8818	88.18%
CYP2C19 inhibition	-	0.7770	77.70%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	-	0.6666	66.66%
CYP2C8 inhibition	-	0.9246	92.46%
CYP inhibitory promiscuity	-	0.7213	72.13%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9430	94.30%
Carcinogenicity (trinary)	Non-required	0.6945	69.45%
Eye corrosion	-	0.9591	95.91%
Eye irritation	-	0.4934	49.34%
Skin irritation	-	0.7733	77.33%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	+	0.5122	51.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.5920	59.20%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5965	59.65%
skin sensitisation	-	0.7685	76.85%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5802	58.02%
Acute Oral Toxicity (c)	III	0.5871	58.71%
Estrogen receptor binding	-	0.6585	65.85%
Androgen receptor binding	-	0.6922	69.22%
Thyroid receptor binding	-	0.8689	86.89%
Glucocorticoid receptor binding	-	0.6021	60.21%
Aromatase binding	-	0.8590	85.90%
PPAR gamma	-	0.8207	82.07%
Honey bee toxicity	-	0.8602	86.02%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.4481	44.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.44%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.37%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.49%	86.33%

Plants that contains it

• Scrophularia buergeriana

Cross-Links

• PubChem: 130145400
• LOTUS: LTS0033725
• wikiData: Q105134452