Vgtggiwciifwqe-igjsqqdxsa-

Details

• Internal ID: 0469642b-ccfb-4412-9ddd-1377546e73b5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(3S)-2-(hydroxymethyl)-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopenten-1-yl]ethoxy]oxane-3,4,5-triol
• SMILES (Canonical): C1CC(=C(C1COC2C(C(C(C(O2)CO)O)O)O)CO)CCOC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C1CC(=C([C@H]1CO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)CO)CCO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C21H36O13/c22-5-11-9(3-4-31-20-18(29)16(27)14(25)12(6-23)33-20)1-2-10(11)8-32-21-19(30)17(28)15(26)13(7-24)34-21/h10,12-30H,1-8H2/t10-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-/m1/s1
• InChI Key: VGTGGIWCIIFWQE-IGJSQQDXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₁₃
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.21559120 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -4.29
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

• InChI=1/C21H36O13/c22-5-11-9(3-4-31-20-18(29)16(27)14(25)12(6-23)33-20)1-2-10(11)8-32-21-19(30)17(28)15(26)13(7-24)34-21/h10,12-30H,1-8H2/t10-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8570	85.70%
Caco-2	-	0.8965	89.65%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8369	83.69%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8905	89.05%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8104	81.04%
P-glycoprotein inhibitior	-	0.7054	70.54%
P-glycoprotein substrate	-	0.8980	89.80%
CYP3A4 substrate	+	0.5522	55.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8229	82.29%
CYP3A4 inhibition	-	0.9646	96.46%
CYP2C9 inhibition	-	0.8930	89.30%
CYP2C19 inhibition	-	0.8262	82.62%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.8758	87.58%
CYP2C8 inhibition	-	0.6866	68.66%
CYP inhibitory promiscuity	-	0.8341	83.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6929	69.29%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.8390	83.90%
Skin irritation	-	0.8250	82.50%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7283	72.83%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8924	89.24%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6315	63.15%
Acute Oral Toxicity (c)	III	0.4655	46.55%
Estrogen receptor binding	+	0.5370	53.70%
Androgen receptor binding	+	0.5441	54.41%
Thyroid receptor binding	-	0.4910	49.10%
Glucocorticoid receptor binding	-	0.6537	65.37%
Aromatase binding	+	0.6692	66.92%
PPAR gamma	+	0.5541	55.41%
Honey bee toxicity	-	0.8480	84.80%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.3653	36.53%

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	98.10%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.60%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.00%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.79%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.50%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.13%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.91%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.40%	92.94%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 21672440
• LOTUS: LTS0110844
• wikiData: Q105286043