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[(3R,4S,5R,6S)-6-[[(1S,4R,5R,7R,9R,13S,14S,15S)-4-hydroxy-5,8,8,14-tetramethyl-9-[(1E,3E)-5-methylhexa-1,3-dienyl]-3,11-dioxo-10,17,18-trioxatricyclo[11.3.1.14,7]octadecan-15-yl]oxy]-5-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxan-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

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Internal ID a4c20113-8553-4d6e-8552-543eb9d4f306
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(3R,4S,5R,6S)-6-[[(1S,4R,5R,7R,9R,13S,14S,15S)-4-hydroxy-5,8,8,14-tetramethyl-9-[(1E,3E)-5-methylhexa-1,3-dienyl]-3,11-dioxo-10,17,18-trioxatricyclo[11.3.1.14,7]octadecan-15-yl]oxy]-5-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H68O16/c1-22(2)15-13-14-16-32-42(7,8)33-17-23(3)43(47,59-33)31(45)19-27-18-28(24(4)29(55-27)20-34(46)57-32)56-40-38(50-11)36(30(21-52-40)54-26(6)44)58-41-39(51-12)37(49-10)35(48-9)25(5)53-41/h13-16,22-25,27-30,32-33,35-41,47H,17-21H2,1-12H3/b15-13+,16-14+/t23-,24-,25+,27+,28+,29+,30-,32-,33-,35-,36+,37-,38-,39+,40+,41+,43-/m1/s1
InChI Key ZQLZXIUXQVCWCY-YMPXAATGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O16
Molecular Weight 841.00 g/mol
Exact Mass 840.45073608 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 16
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4S,5R,6S)-6-[[(1S,4R,5R,7R,9R,13S,14S,15S)-4-hydroxy-5,8,8,14-tetramethyl-9-[(1E,3E)-5-methylhexa-1,3-dienyl]-3,11-dioxo-10,17,18-trioxatricyclo[11.3.1.14,7]octadecan-15-yl]oxy]-5-methoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9623 96.23%
Caco-2 - 0.8534 85.34%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8048 80.48%
OATP2B1 inhibitior - 0.7306 73.06%
OATP1B1 inhibitior + 0.8088 80.88%
OATP1B3 inhibitior + 0.7887 78.87%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7864 78.64%
BSEP inhibitior + 0.9734 97.34%
P-glycoprotein inhibitior + 0.7833 78.33%
P-glycoprotein substrate + 0.7534 75.34%
CYP3A4 substrate + 0.7279 72.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8904 89.04%
CYP3A4 inhibition - 0.8042 80.42%
CYP2C9 inhibition - 0.8412 84.12%
CYP2C19 inhibition - 0.8838 88.38%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.8852 88.52%
CYP2C8 inhibition + 0.6901 69.01%
CYP inhibitory promiscuity - 0.9243 92.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5346 53.46%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7322 73.22%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6868 68.68%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.6303 63.03%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6262 62.62%
Acute Oral Toxicity (c) I 0.5834 58.34%
Estrogen receptor binding + 0.7691 76.91%
Androgen receptor binding + 0.6969 69.69%
Thyroid receptor binding - 0.5073 50.73%
Glucocorticoid receptor binding + 0.7422 74.22%
Aromatase binding + 0.6049 60.49%
PPAR gamma + 0.7496 74.96%
Honey bee toxicity - 0.5430 54.30%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9536 95.36%

Targets

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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
CHEMBL1951 P21397 Monoamine oxidase A 98.11% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.84% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 94.07% 91.19%
CHEMBL2581 P07339 Cathepsin D 91.93% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.71% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.43% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.18% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 89.11% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.42% 94.45%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.62% 83.00%
CHEMBL1902 P62942 FK506-binding protein 1A 87.16% 97.05%
CHEMBL2996 Q05655 Protein kinase C delta 85.23% 97.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.81% 92.94%
CHEMBL325 Q13547 Histone deacetylase 1 84.48% 95.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.96% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.29% 98.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.99% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.98% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.60% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.26% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.17% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.60% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.37% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.11% 93.56%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 100984582
LOTUS LTS0146504
wikiData Q105381539