PlantaeDB Logo
Login Sign-up

1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-8,9-dihydroxy-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-6-yl]ethanone

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 01adb5db-adab-48f3-ae13-7766e3caf7ad
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-8,9-dihydroxy-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-6-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O17/c1-17(43)22-10-13-41-39(22,5)35(49)30(48)34-38(4)11-9-21(14-20(38)8-12-40(34,41)58-41)54-25-15-23(50-6)31(18(2)52-25)56-37-29(47)33(51-7)32(19(3)53-37)57-36-28(46)27(45)26(44)24(16-42)55-36/h18-37,42,44-49H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,23-,24-,25+,26-,27+,28-,29-,30+,31-,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-/m1/s1
InChI Key YJEXOKKVHFUILN-QTHQHZGVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H66O17
Molecular Weight 831.00 g/mol
Exact Mass 830.43000063 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-8,9-dihydroxy-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-6-yl]ethanone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4598 45.98%
Caco-2 - 0.8864 88.64%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6851 68.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7830 78.30%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.5863 58.63%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8552 85.52%
CYP3A4 inhibition - 0.9349 93.49%
CYP2C9 inhibition - 0.8054 80.54%
CYP2C19 inhibition - 0.8458 84.58%
CYP2D6 inhibition - 0.9494 94.94%
CYP1A2 inhibition - 0.8464 84.64%
CYP2C8 inhibition + 0.5214 52.14%
CYP inhibitory promiscuity - 0.9563 95.63%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7293 72.93%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.6960 69.60%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.6924 69.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7384 73.84%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7690 76.90%
skin sensitisation - 0.9101 91.01%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.4500 45.00%
Estrogen receptor binding + 0.7931 79.31%
Androgen receptor binding + 0.7462 74.62%
Thyroid receptor binding - 0.5671 56.71%
Glucocorticoid receptor binding + 0.7208 72.08%
Aromatase binding + 0.6648 66.48%
PPAR gamma + 0.7687 76.87%
Honey bee toxicity - 0.6521 65.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.8095 80.95%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.85% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.60% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.20% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.07% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.39% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.95% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.56% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.41% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.14% 94.45%
CHEMBL5028 O14672 ADAM10 82.10% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.39% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.39% 95.89%
CHEMBL2581 P07339 Cathepsin D 81.12% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.50% 96.00%

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.
Gongronemopsis tenacissima

Cross-Links

Top
PubChem 118724169
LOTUS LTS0100329
wikiData Q105349214