(1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,3S,4R,6R)-3-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

Details

• Internal ID: 8175e4be-cf4b-4cb6-a9b0-65bcc47e1b65
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,3S,4R,6R)-3-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
• SMILES (Canonical): CC1CC(C(C(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C(C6)CCC89C7CC(O8)C1(C(CCC1=O)C(O9)C)C)C)C)C)C)C)OC)OC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5[C@H](O[C@H](C[C@H]5OC)O[C@H]6CC[C@]7([C@H](C6)CC[C@@]89[C@@H]7C[C@@H](O8)[C@@]1([C@@H](CCC1=O)[C@@H](O9)C)C)C)C)C)C)C)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C61H100O24/c1-27-19-40(78-57-51(67)50(66)49(65)41(26-62)79-57)56(71-12)58(72-27)83-52-29(3)73-45(21-36(52)63)80-53-31(5)75-47(23-38(53)69-10)82-55-32(6)76-48(24-39(55)70-11)81-54-30(4)74-46(22-37(54)68-9)77-34-16-17-59(7)33(20-34)15-18-61-42(59)25-44(85-61)60(8)35(28(2)84-61)13-14-43(60)64/h27-42,44-58,62-63,65-67H,13-26H2,1-12H3/t27-,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40-,41-,42-,44-,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56+,57-,58+,59+,60-,61+/m1/s1
• InChI Key: LMGPLCZDOYJDLI-CZKXBHANSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₀O₂₄
• Molecular Weight: 1217.40 g/mol
• Exact Mass: 1216.66045405 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 24
• H-Bond Donor: 5
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6493	64.93%
Caco-2	-	0.8683	86.83%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6573	65.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8347	83.47%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9603	96.03%
P-glycoprotein inhibitior	+	0.7471	74.71%
P-glycoprotein substrate	+	0.6402	64.02%
CYP3A4 substrate	+	0.7509	75.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8546	85.46%
CYP3A4 inhibition	-	0.9241	92.41%
CYP2C9 inhibition	-	0.8731	87.31%
CYP2C19 inhibition	-	0.8968	89.68%
CYP2D6 inhibition	-	0.9563	95.63%
CYP1A2 inhibition	-	0.9019	90.19%
CYP2C8 inhibition	+	0.5995	59.95%
CYP inhibitory promiscuity	-	0.9680	96.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6722	67.22%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.6296	62.96%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7732	77.32%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6726	67.26%
skin sensitisation	-	0.9261	92.61%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8814	88.14%
Acute Oral Toxicity (c)	I	0.4984	49.84%
Estrogen receptor binding	+	0.8405	84.05%
Androgen receptor binding	+	0.7348	73.48%
Thyroid receptor binding	+	0.5957	59.57%
Glucocorticoid receptor binding	+	0.7797	77.97%
Aromatase binding	+	0.6875	68.75%
PPAR gamma	+	0.8208	82.08%
Honey bee toxicity	-	0.6066	60.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7699	76.99%

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	99.16%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.90%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.20%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.99%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.22%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.11%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.05%	96.21%
CHEMBL2581	P07339	Cathepsin D	89.29%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.42%	92.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.02%	97.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.96%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.96%	91.24%
CHEMBL1871	P10275	Androgen Receptor	84.48%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.35%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	83.88%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.61%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.33%	95.83%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.73%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.36%	95.56%
CHEMBL5028	O14672	ADAM10	80.50%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.43%	95.93%

Plants that contains it

• Asclepias tuberosa

Cross-Links

• PubChem: 163043190
• LOTUS: LTS0233307
• wikiData: Q105153978