2-[2-[(5,6-Dihydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: adcb187a-8103-405b-b2f4-3332c6a29e9b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[2-[(5,6-dihydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C20H30O15/c21-3-5-8(23)10(25)11(26)18(31-5)34-14-9(24)6(4-22)32-19(12(14)27)35-17-7-13-15(33-13)16(28)20(7,29)1-2-30-17/h1-2,5-19,21-29H,3-4H2
• InChI Key: QTNLUBYCQZKKJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₁₅
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.15847025 g/mol
• Topological Polar Surface Area (TPSA): 241.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -6.01
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7320	73.20%
Caco-2	-	0.8943	89.43%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5544	55.44%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9414	94.14%
P-glycoprotein inhibitior	-	0.7531	75.31%
P-glycoprotein substrate	-	0.8764	87.64%
CYP3A4 substrate	+	0.5674	56.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.9510	95.10%
CYP2C9 inhibition	-	0.9133	91.33%
CYP2C19 inhibition	-	0.7795	77.95%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.8936	89.36%
CYP2C8 inhibition	-	0.7387	73.87%
CYP inhibitory promiscuity	-	0.8277	82.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5906	59.06%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9431	94.31%
Skin irritation	-	0.7993	79.93%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6435	64.35%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.8343	83.43%
skin sensitisation	-	0.8502	85.02%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7098	70.98%
Acute Oral Toxicity (c)	III	0.3217	32.17%
Estrogen receptor binding	+	0.5288	52.88%
Androgen receptor binding	+	0.5603	56.03%
Thyroid receptor binding	+	0.5798	57.98%
Glucocorticoid receptor binding	-	0.5841	58.41%
Aromatase binding	+	0.7184	71.84%
PPAR gamma	+	0.6614	66.14%
Honey bee toxicity	-	0.7272	72.72%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6250	62.50%
Fish aquatic toxicity	-	0.6525	65.25%

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	97.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.52%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.23%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.21%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.54%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.89%	86.33%

Plants that contains it

• Thunbergia laurifolia

Cross-Links

• PubChem: 74029716
• LOTUS: LTS0183549
• wikiData: Q105227828