CID 139586896

Details

• Internal ID: 546fd59c-3b84-4a45-8136-98d3487b1603
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 4-hydroxy-3-prop-1-enyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one
• InChI: InChI=1S/C14H20O8/c1-2-3-6-4-7(16)13(9(6)17)22-14-12(20)11(19)10(18)8(5-15)21-14/h2-4,8-15,17-20H,5H2,1H3
• InChI Key: QZILCMMQASUSFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₈
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.11581759 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -2.38
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6724	67.24%
Caco-2	-	0.9130	91.30%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8124	81.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8264	82.64%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9698	96.98%
P-glycoprotein inhibitior	-	0.9255	92.55%
P-glycoprotein substrate	-	0.9155	91.55%
CYP3A4 substrate	+	0.5213	52.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	-	0.9736	97.36%
CYP2C9 inhibition	-	0.9005	90.05%
CYP2C19 inhibition	-	0.8922	89.22%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	-	0.8868	88.68%
CYP2C8 inhibition	-	0.8740	87.40%
CYP inhibitory promiscuity	-	0.7645	76.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7622	76.22%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9234	92.34%
Skin irritation	-	0.8071	80.71%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6172	61.72%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	-	0.8183	81.83%
skin sensitisation	-	0.8871	88.71%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6015	60.15%
Acute Oral Toxicity (c)	III	0.4574	45.74%
Estrogen receptor binding	-	0.5691	56.91%
Androgen receptor binding	-	0.6369	63.69%
Thyroid receptor binding	-	0.5304	53.04%
Glucocorticoid receptor binding	-	0.5194	51.94%
Aromatase binding	-	0.7321	73.21%
PPAR gamma	-	0.5954	59.54%
Honey bee toxicity	-	0.7629	76.29%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.5926	59.26%

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	97.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.89%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.15%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.99%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.43%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.86%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.75%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.03%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.83%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.16%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.14%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586896
• LOTUS: LTS0153521
• wikiData: Q77517031