[4,5,11,12-Tetraacetyloxy-6-(acetyloxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbut-2-enoate

Details

• Internal ID: 162438fa-e708-48ac-95af-f36d198c8a65
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5,11,12-tetraacetyloxy-6-(acetyloxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbut-2-enoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(=CC)C)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)OC5C(C(C(C(O5)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(=CC)C)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)OC5C(C(C(C(O5)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C61H92O28/c1-15-17-23-26-42-27-24-21-19-18-20-22-25-28-44(70)85-51-47(87-59-53(82-41(14)69)49(79-38(11)66)45(32(5)74-59)76-35(8)63)33(6)75-60(54(51)86-57(71)30(3)16-2)88-56-52(81-40(13)68)48(78-37(10)65)43(29-72-34(7)62)84-61(56)89-55-50(80-39(12)67)46(77-36(9)64)31(4)73-58(55)83-42/h16,31-33,42-43,45-56,58-61H,15,17-29H2,1-14H3
• InChI Key: XMHBNVOKTWBGOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₂O₂₈
• Molecular Weight: 1273.40 g/mol
• Exact Mass: 1272.57751227 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.47
• H-Bond Acceptor: 28
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9683	96.83%
Caco-2	-	0.8534	85.34%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8026	80.26%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.7907	79.07%
OATP1B3 inhibitior	+	0.9181	91.81%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9893	98.93%
P-glycoprotein inhibitior	+	0.7707	77.07%
P-glycoprotein substrate	+	0.6159	61.59%
CYP3A4 substrate	+	0.7078	70.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.7267	72.67%
CYP2C9 inhibition	-	0.9216	92.16%
CYP2C19 inhibition	-	0.6912	69.12%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.7579	75.79%
CYP2C8 inhibition	+	0.6796	67.96%
CYP inhibitory promiscuity	-	0.7699	76.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6516	65.16%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.6514	65.14%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.6222	62.22%
Human Ether-a-go-go-Related Gene inhibition	+	0.7752	77.52%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.9022	90.22%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7801	78.01%
Acute Oral Toxicity (c)	III	0.6160	61.60%
Estrogen receptor binding	+	0.8307	83.07%
Androgen receptor binding	+	0.5334	53.34%
Thyroid receptor binding	+	0.5395	53.95%
Glucocorticoid receptor binding	+	0.8038	80.38%
Aromatase binding	+	0.6625	66.25%
PPAR gamma	+	0.7679	76.79%
Honey bee toxicity	-	0.7581	75.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9892	98.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.74%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.16%	83.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.78%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	91.91%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.91%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.78%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.78%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	90.65%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.64%	99.17%
CHEMBL5957	P21589	5'-nucleotidase	89.78%	97.78%
CHEMBL3401	O75469	Pregnane X receptor	89.30%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.31%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.91%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.80%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.41%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.37%	95.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.82%	99.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.80%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.33%	95.50%
CHEMBL1968	P07099	Epoxide hydrolase 1	81.96%	98.57%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.65%	100.00%

Plants that contains it

• Convolvulus scammonia

Cross-Links

• PubChem: 163006289
• LOTUS: LTS0254382
• wikiData: Q105331110