PlantaeDB Logo
Login Sign-up

methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4H-pyran-3-carboxylate

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 454b6e0c-1c7d-4671-8a95-80ee1adac98c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4H-pyran-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H42O18/c1-3-14-15(9-21(36)44-7-6-13-4-5-17(34)18(35)8-13)16(28(42)43-2)12-45-29(14)49-31-26(41)27(23(38)20(11-33)47-31)48-30-25(40)24(39)22(37)19(10-32)46-30/h3-5,8,12,15,19-20,22-27,29-35,37-41H,6-7,9-11H2,1-2H3/b14-3+/t15-,19+,20+,22+,23+,24-,25+,26+,27-,29-,30-,31-/m0/s1
InChI Key BDCLNFOWSCLCDN-JFUPNHIWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H42O18
Molecular Weight 702.70 g/mol
Exact Mass 702.23711449 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.81
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4H-pyran-3-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6945 69.45%
Caco-2 - 0.8941 89.41%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8147 81.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7647 76.47%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6314 63.14%
P-glycoprotein inhibitior + 0.6116 61.16%
P-glycoprotein substrate + 0.5645 56.45%
CYP3A4 substrate + 0.6843 68.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.8260 82.60%
CYP2C9 inhibition - 0.8144 81.44%
CYP2C19 inhibition - 0.7130 71.30%
CYP2D6 inhibition - 0.8882 88.82%
CYP1A2 inhibition - 0.7231 72.31%
CYP2C8 inhibition + 0.7920 79.20%
CYP inhibitory promiscuity - 0.8709 87.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7317 73.17%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.8241 82.41%
Skin corrosion - 0.9590 95.90%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4099 40.99%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8298 82.98%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7593 75.93%
Acute Oral Toxicity (c) III 0.6219 62.19%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding + 0.6997 69.97%
Thyroid receptor binding - 0.5368 53.68%
Glucocorticoid receptor binding + 0.6618 66.18%
Aromatase binding + 0.5631 56.31%
PPAR gamma + 0.6996 69.96%
Honey bee toxicity - 0.6819 68.19%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9239 92.39%

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 99.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.91% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.95% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.29% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.01% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 92.49% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.45% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.43% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.57% 95.64%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.85% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.49% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.04% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.83% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.07% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.45% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.37% 95.83%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.23% 80.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.26% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.05% 95.17%

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.
Osmanthus heterophyllus

Cross-Links

Top
PubChem 102031346
LOTUS LTS0231573
wikiData Q104923849