PlantaeDB Logo
Login Sign-up

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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 98d887fb-13bd-4a0c-a53e-b9c319db3b08
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[3,5-diacetyloxy-4-(4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-(6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl)oxy-5-hydroxy-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)OC(=O)C)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)OC(=O)C)O)OC(=O)C)O)O)O
InChI InChI=1S/C46H76O22/c1-11-12-13-14-15-16-17-18-19-20-21-56-43-32(53)31(52)35(22(2)57-43)66-44-34(55)40(37(24(4)58-44)62-27(7)48)67-46-42(65-30(10)51)41(38(25(5)60-46)63-28(8)49)68-45-33(54)39(64-29(9)50)36(23(3)59-45)61-26(6)47/h22-25,31-46,52-55H,11-21H2,1-10H3
InChI Key GBKNKYWIOBGJMA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H76O22
Molecular Weight 981.10 g/mol
Exact Mass 980.48282405 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 22
H-Bond Donor 4
Rotatable Bonds 23

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4-[3,5-Diacetyloxy-4-(4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-(6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl)oxy-5-hydroxy-2-methyloxan-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8637 86.37%
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 + 0.8692 86.92%
OATP1B3 inhibitior + 0.8346 83.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8250 82.50%
P-glycoprotein inhibitior + 0.7413 74.13%
P-glycoprotein substrate - 0.7265 72.65%
CYP3A4 substrate + 0.6246 62.46%
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 - 0.6650 66.50%
CYP inhibitory promiscuity - 0.9457 94.57%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7180 71.80%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9011 90.11%
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 + 0.7111 71.11%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.9324 93.24%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.6301 63.01%
Acute Oral Toxicity (c) III 0.6874 68.74%
Estrogen receptor binding + 0.8228 82.28%
Androgen receptor binding + 0.5316 53.16%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7177 71.77%
Aromatase binding + 0.6190 61.90%
PPAR gamma + 0.7634 76.34%
Honey bee toxicity - 0.8600 86.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7549 75.49%
Fish aquatic toxicity + 0.9607 96.07%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 93.99% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.30% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 87.47% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.41% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.99% 92.08%
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 84.20% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.54% 89.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.14% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.88% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.86% 85.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.18% 97.36%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.08% 81.11%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.20% 91.81%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cleistopholis patens

Cross-Links

Top
PubChem 14056037
LOTUS LTS0000071
wikiData Q105005912