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[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-hydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate

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 783451c4-4647-4065-85d9-79ccb77fa58f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-hydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H72O18/c1-10-20(2)40(54)61-37-38-43(6)14-12-25(17-24(43)11-15-45(38)46(64-45)16-13-26(21(3)48)44(46,7)39(37)53)59-29-18-27(55-8)34(22(4)57-29)62-42-33(52)36(56-9)35(23(5)58-42)63-41-32(51)31(50)30(49)28(19-47)60-41/h10,22-39,41-42,47,49-53H,11-19H2,1-9H3/b20-10+/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-,41+,42+,43+,44+,45+,46-/m1/s1
InChI Key BCQPDWXLZYJFGT-SNTJMDAJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O18
Molecular Weight 913.10 g/mol
Exact Mass 912.47186544 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-hydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7377 73.77%
Caco-2 - 0.8772 87.72%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7463 74.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8158 81.58%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6803 68.03%
BSEP inhibitior + 0.9451 94.51%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate + 0.6625 66.25%
CYP3A4 substrate + 0.7449 74.49%
CYP2C9 substrate - 0.8100 81.00%
CYP2D6 substrate - 0.8889 88.89%
CYP3A4 inhibition - 0.9109 91.09%
CYP2C9 inhibition - 0.7828 78.28%
CYP2C19 inhibition - 0.8771 87.71%
CYP2D6 inhibition - 0.9419 94.19%
CYP1A2 inhibition - 0.8397 83.97%
CYP2C8 inhibition + 0.6264 62.64%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6952 69.52%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.6059 60.59%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.6524 65.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7827 78.27%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.7098 70.98%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5754 57.54%
Acute Oral Toxicity (c) I 0.5715 57.15%
Estrogen receptor binding + 0.8145 81.45%
Androgen receptor binding + 0.7391 73.91%
Thyroid receptor binding + 0.5545 55.45%
Glucocorticoid receptor binding + 0.7589 75.89%
Aromatase binding + 0.6458 64.58%
PPAR gamma + 0.7966 79.66%
Honey bee toxicity - 0.6111 61.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 0.9506 95.06%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.99% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.52% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.74% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.50% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.98% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.95% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.74% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.39% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.99% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.43% 92.94%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.13% 94.23%
CHEMBL5255 O00206 Toll-like receptor 4 82.97% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.91% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.72% 95.50%
CHEMBL5028 O14672 ADAM10 82.23% 97.50%
CHEMBL2581 P07339 Cathepsin D 81.36% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.02% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.69% 100.00%

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.
Gongronemopsis tenacissima

Cross-Links

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PubChem 118724170
LOTUS LTS0139548
wikiData Q104923584