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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-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

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Internal ID b21ea689-c8af-40a3-9b77-a86ed68534ce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H76O17/c1-21-30(49)33(52)37(56)40(60-21)64-42(58)47-15-10-23-22(24(47)18-43(2,3)16-17-47)8-9-28-45(23,6)13-11-27-44(4,5)29(12-14-46(27,28)7)63-41-38(57)35(54)32(51)26(62-41)20-59-39-36(55)34(53)31(50)25(19-48)61-39/h21,24-41,48-57H,8-20H2,1-7H3/t21-,24?,25-,26-,27?,28?,29?,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,45+,46+,47-/m1/s1
InChI Key USNOOKRGSWSEEX-KTTGHLHTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8877 88.77%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8041 80.41%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.7049 70.49%
P-glycoprotein inhibitior + 0.7509 75.09%
P-glycoprotein substrate - 0.6613 66.13%
CYP3A4 substrate + 0.7202 72.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.6244 62.44%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7219 72.19%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8271 82.71%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.9225 92.25%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7881 78.81%
Androgen receptor binding + 0.7178 71.78%
Thyroid receptor binding - 0.5591 55.91%
Glucocorticoid receptor binding + 0.7168 71.68%
Aromatase binding + 0.6400 64.00%
PPAR gamma + 0.7728 77.28%
Honey bee toxicity - 0.6825 68.25%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9603 96.03%

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 97.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.69% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.54% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.39% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.46% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.40% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.84% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.13% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.02% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 85.08% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.94% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.49% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.13% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.12% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.74% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.10% 95.83%
CHEMBL1871 P10275 Androgen Receptor 82.03% 96.43%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.64% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.05% 86.92%

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.
Mitragyna inermis

Cross-Links

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PubChem 11968617
NPASS NPC112106
LOTUS LTS0239876
wikiData Q105278354