[6-[3,5-Diacetyloxy-2-[5-acetyloxy-2-(6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl)oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: a35acda5-9395-4ac9-a659-227e1038ba56
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[3,5-diacetyloxy-2-[5-acetyloxy-2-(6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl)oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CCCCCCCCCCCCOC1C(C(C(C(O1)C)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)OC(=O)C)OC4C(C(C(C(O4)C)OC(=O)C)O)O)OC(=O)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCOC1C(C(C(C(O1)C)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)OC(=O)C)OC4C(C(C(C(O4)C)OC(=O)C)O)O)OC(=O)C)O)O)O
• InChI: InChI=1S/C44H74O21/c1-10-11-12-13-14-15-16-17-18-19-20-54-41-31(51)29(49)35(22(3)55-41)63-43-33(53)38(36(23(4)57-43)60-26(7)46)64-44-40(62-28(9)48)39(37(24(5)58-44)61-27(8)47)65-42-32(52)30(50)34(21(2)56-42)59-25(6)45/h21-24,29-44,49-53H,10-20H2,1-9H3
• InChI Key: LWOBLAUKUYVZAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₄O₂₁
• Molecular Weight: 939.00 g/mol
• Exact Mass: 938.47225936 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 21
• H-Bond Donor: 5
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8663	86.63%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8873	88.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8711	87.11%
OATP1B3 inhibitior	+	0.8346	83.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7896	78.96%
P-glycoprotein inhibitior	+	0.7360	73.60%
P-glycoprotein substrate	-	0.7248	72.48%
CYP3A4 substrate	+	0.6262	62.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.7015	70.15%
CYP2C9 inhibition	-	0.8810	88.10%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	-	0.8341	83.41%
CYP2C8 inhibition	-	0.6648	66.48%
CYP inhibitory promiscuity	-	0.9457	94.57%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7180	71.80%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9019	90.19%
Skin irritation	-	0.7823	78.23%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7031	70.31%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5448	54.48%
skin sensitisation	-	0.9324	93.24%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6472	64.72%
Acute Oral Toxicity (c)	III	0.6874	68.74%
Estrogen receptor binding	+	0.8210	82.10%
Androgen receptor binding	+	0.5322	53.22%
Thyroid receptor binding	-	0.5229	52.29%
Glucocorticoid receptor binding	+	0.6877	68.77%
Aromatase binding	+	0.6180	61.80%
PPAR gamma	+	0.7429	74.29%
Honey bee toxicity	-	0.8592	85.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7549	75.49%
Fish aquatic toxicity	+	0.9607	96.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.45%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.01%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.01%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.99%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	86.36%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	86.36%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.70%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.30%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.58%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.40%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.88%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.65%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.31%	81.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.18%	97.36%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.86%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.20%	91.81%

Plants that contains it

• Cleistopholis patens

Cross-Links

• PubChem: 14056034
• LOTUS: LTS0128930
• wikiData: Q105158440