(2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-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)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

Details

• Internal ID: 9365eba8-0233-4a85-b2fc-47d62b77ec41
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-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)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC(C4=O)C5=C(OC=C5)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@H](C4=O)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC
• InChI: InChI=1S/C47H72O18/c1-21-26(13-14-57-21)27-11-12-29-28(39(27)50)10-9-25-15-31(30(49)19-47(25,29)5)61-36-16-32(54-6)43(22(2)58-36)63-37-17-33(55-7)44(23(3)59-37)64-38-18-34(56-8)45(24(4)60-38)65-46-42(53)41(52)40(51)35(20-48)62-46/h9,13-14,22-24,27-38,40-46,48-49,51-53H,10-12,15-20H2,1-8H3/t22-,23-,24+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,40-,41+,42-,43-,44-,45+,46+,47+/m1/s1
• InChI Key: UDXYGRVMRBJWDC-GHDOUQSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₂O₁₈
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.47186544 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 18
• H-Bond Donor: 5
• 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	-	0.8709	87.09%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8129	81.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8393	83.93%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9769	97.69%
P-glycoprotein inhibitior	+	0.7483	74.83%
P-glycoprotein substrate	+	0.6705	67.05%
CYP3A4 substrate	+	0.7422	74.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8459	84.59%
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	+	0.6835	68.35%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5570	55.70%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9066	90.66%
Skin irritation	-	0.6051	60.51%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	-	0.7240	72.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7969	79.69%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6275	62.75%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6449	64.49%
Acute Oral Toxicity (c)	I	0.5609	56.09%
Estrogen receptor binding	+	0.8323	83.23%
Androgen receptor binding	+	0.7467	74.67%
Thyroid receptor binding	+	0.5777	57.77%
Glucocorticoid receptor binding	+	0.8246	82.46%
Aromatase binding	+	0.7183	71.83%
PPAR gamma	+	0.8204	82.04%
Honey bee toxicity	-	0.6142	61.42%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.03%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.70%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.06%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.36%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.25%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.72%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.34%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.33%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.88%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.72%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.85%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.58%	92.50%
CHEMBL2581	P07339	Cathepsin D	83.60%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.59%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.43%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.85%	86.92%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.21%	97.28%

Plants that contains it

• Vincetoxicum sublanceolatum

Cross-Links

• PubChem: 16093715
• LOTUS: LTS0189578
• wikiData: Q105270603