PlantaeDB Logo
Login Sign-up

(3S,4S)-4-[3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

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 36f19a3e-f2c4-4ebd-9ae0-a61d60fa6b9e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (3S,4S)-4-[3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40O16/c1-41-19-8-13(3-5-17(19)44-30-27(38)25(36)23(34)21(10-32)46-30)7-15-16(12-43-29(15)40)14-4-6-18(20(9-14)42-2)45-31-28(39)26(37)24(35)22(11-33)47-31/h3-6,8-9,15-16,21-28,30-39H,7,10-12H2,1-2H3/t15-,16+,21+,22+,23+,24+,25-,26-,27+,28+,30+,31-/m0/s1
InChI Key MWMCCQMVGUUKLJ-MRMIBTFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H40O16
Molecular Weight 668.60 g/mol
Exact Mass 668.23163518 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -2.44
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S,4S)-4-[3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6089 60.89%
Caco-2 - 0.8749 87.49%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8303 83.03%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.9562 95.62%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8403 84.03%
P-glycoprotein inhibitior + 0.6299 62.99%
P-glycoprotein substrate - 0.7097 70.97%
CYP3A4 substrate + 0.6263 62.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8578 85.78%
CYP3A4 inhibition - 0.7257 72.57%
CYP2C9 inhibition - 0.8382 83.82%
CYP2C19 inhibition - 0.7518 75.18%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition - 0.8751 87.51%
CYP2C8 inhibition + 0.5566 55.66%
CYP inhibitory promiscuity - 0.5055 50.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6784 67.84%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.8603 86.03%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7066 70.66%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.7195 71.95%
skin sensitisation - 0.8832 88.32%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8062 80.62%
Acute Oral Toxicity (c) III 0.7005 70.05%
Estrogen receptor binding + 0.8058 80.58%
Androgen receptor binding + 0.5873 58.73%
Thyroid receptor binding + 0.5219 52.19%
Glucocorticoid receptor binding + 0.5946 59.46%
Aromatase binding - 0.5432 54.32%
PPAR gamma + 0.6475 64.75%
Honey bee toxicity - 0.7614 76.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9258 92.58%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.21% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.87% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.55% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.53% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 91.48% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.42% 86.92%
CHEMBL4040 P28482 MAP kinase ERK2 90.82% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.18% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.24% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.48% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.40% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.05% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.53% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.89% 95.89%
CHEMBL2535 P11166 Glucose transporter 86.05% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.30% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.97% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.98% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.77% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.35% 95.50%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.15% 97.50%

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.
Trachelospermum asiaticum

Cross-Links

Top
PubChem 163034716
LOTUS LTS0237677
wikiData Q105173652