[5-[3-Hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate

Details

• Internal ID: d6a00c58-116d-45bb-8d1d-1dbb5fe1763e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)OC(=O)C=CC6=CC=CC=C6)O)OC7C(C(C(C(O7)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)OC(=O)C=CC6=CC=CC=C6)O)OC7C(C(C(C(O7)C)O)O)O
• InChI: InChI=1S/C69H110O25/c1-10-12-14-15-17-21-29-35-47(71)89-63-62(94-65-53(77)51(75)49(73)39(5)81-65)58(91-66-54(78)59(56(41(7)83-66)90-64(80)38(3)4)88-48(72)37-36-44-30-25-23-26-31-44)43(9)85-69(63)92-57-42(8)84-67-55(79)60(57)87-46(70)34-28-22-19-16-18-20-27-33-45(32-24-13-11-2)86-68-61(93-67)52(76)50(74)40(6)82-68/h23,25-26,30-31,36-43,45,49-63,65-69,73-79H,10-22,24,27-29,32-35H2,1-9H3
• InChI Key: ZBJCKZGRNIECHV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₉H₁₁₀O₂₅
• Molecular Weight: 1339.60 g/mol
• Exact Mass: 1338.73361899 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 9.50
• Atomic LogP (AlogP): 6.42
• H-Bond Acceptor: 25
• H-Bond Donor: 7
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7445	74.45%
Caco-2	-	0.8617	86.17%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6277	62.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8074	80.74%
OATP1B3 inhibitior	-	0.2693	26.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9752	97.52%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.7599	75.99%
CYP3A4 substrate	+	0.7238	72.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	+	0.5522	55.22%
CYP2C9 inhibition	-	0.8707	87.07%
CYP2C19 inhibition	-	0.7714	77.14%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.8892	88.92%
CYP2C8 inhibition	+	0.8182	81.82%
CYP inhibitory promiscuity	-	0.9385	93.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7126	71.26%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8986	89.86%
Skin irritation	-	0.7374	73.74%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7540	75.40%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8381	83.81%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9602	96.02%
Acute Oral Toxicity (c)	III	0.6200	62.00%
Estrogen receptor binding	+	0.8216	82.16%
Androgen receptor binding	+	0.6657	66.57%
Thyroid receptor binding	+	0.6328	63.28%
Glucocorticoid receptor binding	+	0.7561	75.61%
Aromatase binding	+	0.5659	56.59%
PPAR gamma	+	0.8015	80.15%
Honey bee toxicity	-	0.7070	70.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6216	62.16%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.24%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.92%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.70%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.58%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.09%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.88%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.78%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.67%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.97%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.47%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	90.18%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.98%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.77%	96.47%
CHEMBL3524	P56524	Histone deacetylase 4	89.15%	92.97%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.63%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.00%	94.73%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.80%	85.94%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.80%	96.25%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.71%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.94%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.78%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.36%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.58%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.57%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.21%	90.71%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.49%	96.37%
CHEMBL5028	O14672	ADAM10	82.12%	97.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.71%	96.25%

Plants that contains it

• Ipomoea pes-caprae

Cross-Links

• PubChem: 75972011
• LOTUS: LTS0244767
• wikiData: Q105370640