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[(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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 efac496e-cb24-4a6e-965c-b5ebe5c5b016
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H34O15/c1-28-12-30(40-2)19-10-31(28,29(19,27(45-28)46-30)13-42-24(38)14-6-4-3-5-7-14)44-26-23(37)22(36)21(35)18(43-26)11-41-25(39)15-8-16(32)20(34)17(33)9-15/h3-9,18-19,21-23,26-27,32-37H,10-13H2,1-2H3/t18-,19?,21-,22+,23-,26+,27?,28?,29?,30?,31?/m1/s1
InChI Key VQNYYCZTWCMUQV-GNJVKIKPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H34O15
Molecular Weight 646.60 g/mol
Exact Mass 646.18977037 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6980 69.80%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6659 66.59%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8438 84.38%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7532 75.32%
P-glycoprotein inhibitior + 0.6695 66.95%
P-glycoprotein substrate - 0.5973 59.73%
CYP3A4 substrate + 0.7009 70.09%
CYP2C9 substrate - 0.7955 79.55%
CYP2D6 substrate - 0.8477 84.77%
CYP3A4 inhibition - 0.8300 83.00%
CYP2C9 inhibition - 0.8656 86.56%
CYP2C19 inhibition - 0.7538 75.38%
CYP2D6 inhibition - 0.9357 93.57%
CYP1A2 inhibition - 0.8279 82.79%
CYP2C8 inhibition + 0.8042 80.42%
CYP inhibitory promiscuity - 0.9090 90.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6019 60.19%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9085 90.85%
Skin irritation - 0.7960 79.60%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6697 66.97%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.9625 96.25%
Acute Oral Toxicity (c) III 0.3824 38.24%
Estrogen receptor binding + 0.8092 80.92%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding + 0.5796 57.96%
Glucocorticoid receptor binding + 0.6735 67.35%
Aromatase binding + 0.7246 72.46%
PPAR gamma + 0.7429 74.29%
Honey bee toxicity - 0.7974 79.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9926 99.26%

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 99.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.47% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.91% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.18% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.96% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.91% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 89.76% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 88.19% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.42% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.08% 92.62%
CHEMBL2581 P07339 Cathepsin D 84.07% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.98% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 83.97% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 83.95% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.74% 95.89%
CHEMBL5028 O14672 ADAM10 83.53% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.36% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.72% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.67% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.60% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.53% 95.93%

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 102417831
NPASS NPC49708