[5-[4-Hydroxy-6-methyl-5-(2-methylbutanoyloxy)-3-(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: 9012f1e8-7820-4233-9044-8439e622a995
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[4-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-3-(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)CC)O)OC(=O)C=CC6=CC=CC=C6)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)CC)O)OC(=O)C=CC6=CC=CC=C6)OC7C(C(C(C(O7)C)O)O)O
• InChI: InChI=1S/C70H112O25/c1-10-13-15-16-18-22-30-36-48(72)90-64-63(95-66-54(78)52(76)50(74)40(5)82-66)59(93-69-62(89-49(73)38-37-45-31-26-24-27-32-45)55(79)57(42(7)85-69)91-65(81)39(4)12-3)44(9)86-70(64)92-58-43(8)84-67-56(80)60(58)88-47(71)35-29-23-20-17-19-21-28-34-46(33-25-14-11-2)87-68-61(94-67)53(77)51(75)41(6)83-68/h24,26-27,31-32,37-44,46,50-64,66-70,74-80H,10-23,25,28-30,33-36H2,1-9H3
• InChI Key: QXPDXWGBMMLGKK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₁₂O₂₅
• Molecular Weight: 1353.60 g/mol
• Exact Mass: 1352.74926905 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 6.81
• H-Bond Acceptor: 25
• H-Bond Donor: 7
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6722	67.22%
Caco-2	-	0.8616	86.16%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5603	56.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8121	81.21%
OATP1B3 inhibitior	-	0.2727	27.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9864	98.64%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.7516	75.16%
CYP3A4 substrate	+	0.7236	72.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	-	0.5504	55.04%
CYP2C9 inhibition	-	0.9245	92.45%
CYP2C19 inhibition	-	0.7961	79.61%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.8849	88.49%
CYP2C8 inhibition	+	0.8218	82.18%
CYP inhibitory promiscuity	-	0.9345	93.45%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7089	70.89%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8985	89.85%
Skin irritation	-	0.7077	70.77%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7646	76.46%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8576	85.76%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9631	96.31%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	+	0.8131	81.31%
Androgen receptor binding	+	0.6723	67.23%
Thyroid receptor binding	+	0.6251	62.51%
Glucocorticoid receptor binding	+	0.7546	75.46%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8081	80.81%
Honey bee toxicity	-	0.7177	71.77%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6516	65.16%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.77%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.06%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.55%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.45%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.03%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.36%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	92.34%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.12%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.68%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.10%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.04%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.50%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.09%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.57%	95.50%
CHEMBL3524	P56524	Histone deacetylase 4	85.53%	92.97%
CHEMBL3401	O75469	Pregnane X receptor	84.93%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.78%	93.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.41%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.31%	95.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.90%	96.37%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.31%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.17%	99.23%
CHEMBL5028	O14672	ADAM10	82.12%	97.50%
CHEMBL1951	P21397	Monoamine oxidase A	81.09%	91.49%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.47%	92.08%

Plants that contains it

• Ipomoea pes-caprae

Cross-Links

• PubChem: 75971967
• LOTUS: LTS0080714
• wikiData: Q105229795