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[2-[4,5-dihydroxy-2-[(6R,9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

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 b196fc25-69bf-42b2-90b6-b31c3e5ad154
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [2-[4,5-dihydroxy-2-[(6R,9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)OC(=O)C)O)C)C)C)OC1
SMILES (Isomeric) CC1CC[C@@]2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)OC(=O)C)O)C)C)C)OC1
InChI InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18?,19?,20?,21?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39-,40-,41+/m0/s1
InChI Key KSIVGTKSVYIZEB-YNSDLTNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O13
Molecular Weight 764.90 g/mol
Exact Mass 764.43469209 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 3.10

Synonyms

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11054-24-3

2D Structure

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2D Structure of [2-[4,5-dihydroxy-2-[(6R,9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.73% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.36% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.63% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.06% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.44% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.05% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.05% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 90.53% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 85.17% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.01% 97.28%
CHEMBL2581 P07339 Cathepsin D 84.85% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 83.90% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.61% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.84% 95.56%
CHEMBL5028 O14672 ADAM10 82.56% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.23% 94.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.21% 94.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.19% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.10% 93.56%

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.
Liriope spicata

Cross-Links

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PubChem 145706175
LOTUS LTS0207887
wikiData Q105145436