Posoquenin

Details

• Internal ID: b2265409-a8ee-4f7c-bf01-23c7bc66f3ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: methyl 5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• InChI: InChI=1S/C11H14O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h3,5-8,12-13,16H,1-2H3
• InChI Key: QWQJCCRASRUSDH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₇
• Molecular Weight: 258.22 g/mol
• Exact Mass: 258.07395278 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.68
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 75853-66-6
• DTXSID00997244
• Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-5,6,7-trihydroxy-7-methyl-1-oxo-, methyl ester
• Methyl 5,6,7-trihydroxy-7-methyl-1-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7984	79.84%
Caco-2	-	0.7729	77.29%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6247	62.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8975	89.75%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9423	94.23%
P-glycoprotein inhibitior	-	0.9099	90.99%
P-glycoprotein substrate	-	0.8144	81.44%
CYP3A4 substrate	+	0.5764	57.64%
CYP2C9 substrate	-	0.8196	81.96%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.8327	83.27%
CYP2C9 inhibition	-	0.9178	91.78%
CYP2C19 inhibition	-	0.8286	82.86%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.8838	88.38%
CYP2C8 inhibition	-	0.8412	84.12%
CYP inhibitory promiscuity	-	0.8623	86.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4978	49.78%
Eye corrosion	-	0.9732	97.32%
Eye irritation	-	0.8821	88.21%
Skin irritation	-	0.5855	58.55%
Skin corrosion	-	0.9218	92.18%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6373	63.73%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7909	79.09%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8479	84.79%
Acute Oral Toxicity (c)	III	0.4250	42.50%
Estrogen receptor binding	+	0.5371	53.71%
Androgen receptor binding	-	0.5700	57.00%
Thyroid receptor binding	-	0.6262	62.62%
Glucocorticoid receptor binding	-	0.7116	71.16%
Aromatase binding	-	0.7187	71.87%
PPAR gamma	-	0.6982	69.82%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7234	72.34%

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	95.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.85%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.74%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.93%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	81.63%	90.17%

Plants that contains it

• Posoqueria latifolia

Cross-Links

• PubChem: 156634
• LOTUS: LTS0003372
• wikiData: Q82989290