[(2S,3R,4S,5R,6S)-4,5-Dihydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate

Details

• Internal ID: 208336ef-755e-45d4-a519-c107bbd9009c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)C)O)O)OC(=O)C(C)C)O)C)OC5C(OC(O1)C(C5O)O)C)O
• SMILES (Isomeric): CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C(C)C)O)O)OC(=O)C(C)C)O)C)O[C@H]5[C@@H](O[C@@H](O1)[C@@H]([C@@H]5O)O)C)O
• InChI: InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-35(54)47(66-38-26(7)58-45(62-29)33(52)32(38)51)60-27(8)39(41)68-48-36(55)42(65-44(57)24(4)5)40(28(9)61-48)67-46-34(53)31(50)37(25(6)59-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3/t25-,26-,27-,28-,29-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,45-,46-,47-,48-/m0/s1
• InChI Key: VTFUTZVTYIBPGV-STAZTLKISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₂₀
• Molecular Weight: 979.20 g/mol
• Exact Mass: 978.53994500 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7701	77.01%
Caco-2	-	0.8679	86.79%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7618	76.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8480	84.80%
OATP1B3 inhibitior	+	0.8186	81.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9329	93.29%
P-glycoprotein inhibitior	+	0.7399	73.99%
P-glycoprotein substrate	+	0.5905	59.05%
CYP3A4 substrate	+	0.6863	68.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8997	89.97%
CYP3A4 inhibition	-	0.8267	82.67%
CYP2C9 inhibition	-	0.8941	89.41%
CYP2C19 inhibition	-	0.8364	83.64%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.8953	89.53%
CYP2C8 inhibition	+	0.5734	57.34%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7363	73.63%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9029	90.29%
Skin irritation	-	0.7611	76.11%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7034	70.34%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6415	64.15%
skin sensitisation	-	0.8938	89.38%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8874	88.74%
Acute Oral Toxicity (c)	III	0.6925	69.25%
Estrogen receptor binding	+	0.8183	81.83%
Androgen receptor binding	+	0.5549	55.49%
Thyroid receptor binding	-	0.5121	51.21%
Glucocorticoid receptor binding	+	0.6970	69.70%
Aromatase binding	+	0.6200	62.00%
PPAR gamma	+	0.7389	73.89%
Honey bee toxicity	-	0.8161	81.61%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6128	61.28%
Fish aquatic toxicity	+	0.9720	97.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.03%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	94.73%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.96%	92.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.80%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.43%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	92.33%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.59%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.41%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.09%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.59%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.40%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.21%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	87.07%	92.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.64%	83.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.61%	98.57%
CHEMBL340	P08684	Cytochrome P450 3A4	86.18%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.08%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.65%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.40%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.01%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.24%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.14%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	81.62%	94.73%

Plants that contains it

• Decalobanthus mammosus

Cross-Links

• PubChem: 10533958
• LOTUS: LTS0242985
• wikiData: Q105292711