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CID 13370040

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 c0609257-4aae-43f9-96d0-f06c9c77aaca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides > Steviol glycosides
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3
InChI Key QSRAJVGDWKFOGU-UHFFFAOYSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O22
Molecular Weight 951.00 g/mol
Exact Mass 950.43587386 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP -2.30

Synonyms

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63550-99-2
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Stevia impurity (13-[(2-O-6-deoxy-I(2)-D-glucopyranosyl-3-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]ent-kaur-16-en-19-oic acid I(2)-D-glucopyranosyl ester)
1309929-72-3
DTXSID10867020
1-O-(13-{[6-Deoxyhexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranosyl]oxy}-18-oxokaur-16-en-18-yl)hexopyranose

2D Structure

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2D Structure of CID 13370040

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.58% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.66% 96.21%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.89% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.18% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.99% 91.24%
CHEMBL237 P41145 Kappa opioid receptor 89.60% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.77% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.77% 95.50%
CHEMBL2581 P07339 Cathepsin D 88.74% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.63% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 87.57% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.54% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.99% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.17% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.66% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.25% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 82.25% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.68% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.65% 100.00%

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.
Stevia rebaudiana

Cross-Links

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PubChem 13370040
LOTUS LTS0135154
wikiData Q105227254