2,6-dihydroxy-7-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one

Details

• Internal ID: 3b778647-364a-4a89-bc71-b8a8be90b88a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2,6-dihydroxy-7-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC(C4=O)(C5=C(OC=C5)C)O)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC(C4=O)(C5=C(OC=C5)C)O)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
• InChI: InChI=1S/C47H72O19/c1-21-27(12-14-58-21)47(54)13-11-28-26(44(47)53)10-9-25-15-30(29(49)19-46(25,28)5)62-35-16-31(55-6)41(22(2)59-35)64-36-17-32(56-7)42(23(3)60-36)65-37-18-33(57-8)43(24(4)61-37)66-45-40(52)39(51)38(50)34(20-48)63-45/h9,12,14,22-24,26,28-43,45,48-52,54H,10-11,13,15-20H2,1-8H3
• InChI Key: PGBIMYSPXPRPDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₂O₁₉
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.46678006 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 19
• H-Bond Donor: 6
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9352	93.52%
Caco-2	-	0.8706	87.06%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8129	81.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8477	84.77%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9628	96.28%
P-glycoprotein inhibitior	+	0.7480	74.80%
P-glycoprotein substrate	+	0.6700	67.00%
CYP3A4 substrate	+	0.7444	74.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.7865	78.65%
CYP2C9 inhibition	-	0.8853	88.53%
CYP2C19 inhibition	-	0.9110	91.10%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.8520	85.20%
CYP2C8 inhibition	+	0.6444	64.44%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5570	55.70%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9061	90.61%
Skin irritation	-	0.6051	60.51%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	-	0.7511	75.11%
Human Ether-a-go-go-Related Gene inhibition	+	0.7552	75.52%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6699	66.99%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7617	76.17%
Acute Oral Toxicity (c)	I	0.5609	56.09%
Estrogen receptor binding	+	0.8372	83.72%
Androgen receptor binding	+	0.7423	74.23%
Thyroid receptor binding	+	0.5812	58.12%
Glucocorticoid receptor binding	+	0.8205	82.05%
Aromatase binding	+	0.7217	72.17%
PPAR gamma	+	0.8309	83.09%
Honey bee toxicity	-	0.6192	61.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9764	97.64%

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	97.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.02%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.35%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.52%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.47%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	90.53%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.28%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.96%	95.89%
CHEMBL4208	P20618	Proteasome component C5	89.74%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.74%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.31%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.76%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.68%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.62%	97.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.53%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.43%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.84%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.20%	95.83%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.11%	96.77%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.53%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.28%	91.24%
CHEMBL220	P22303	Acetylcholinesterase	80.23%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

• Vincetoxicum atratum

Cross-Links

• PubChem: 74410310
• LOTUS: LTS0206741
• wikiData: Q105208287