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(3R)-3-acetyloxy-3-[(1S,2R,5R,6R,7S,10S,11S,14R)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid

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 8fe94bc6-e7e7-4acf-8111-265e208d9e55
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3R)-3-acetyloxy-3-[(1S,2R,5R,6R,7S,10S,11S,14R)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
SMILES (Canonical) CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)OC5C(C(C(C(O5)CO)O)O)O)C)O4)C6=COC=C6)C)C
SMILES (Isomeric) CC(=O)O[C@H](CC(=O)O)[C@@]1([C@@H]2CC[C@]3([C@@H](OC(=O)[C@H]4[C@]3([C@@]2(C(=O)C[C@H]1C(C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O4)C6=COC=C6)C)C
InChI InChI=1S/C34H46O15/c1-15(36)45-21(12-22(38)39)32(5)18-7-9-31(4)26(16-8-10-44-14-16)47-28(43)27-34(31,48-27)33(18,6)20(37)11-19(32)30(2,3)49-29-25(42)24(41)23(40)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,40-42H,7,9,11-13H2,1-6H3,(H,38,39)/t17-,18+,19+,21-,23-,24+,25-,26+,27+,29+,31+,32-,33+,34+/m1/s1
InChI Key CPBAAJVLXNRPFA-DTFVCDSLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46O15
Molecular Weight 694.70 g/mol
Exact Mass 694.28367076 g/mol
Topological Polar Surface Area (TPSA) 232.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R)-3-acetyloxy-3-[(1S,2R,5R,6R,7S,10S,11S,14R)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid

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 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.36% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.68% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.66% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.99% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.22% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.14% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.15% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.46% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.51% 94.00%
CHEMBL3524 P56524 Histone deacetylase 4 83.52% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.10% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.07% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.30% 93.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.00% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.64% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.33% 92.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.06% 94.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162914694
LOTUS LTS0210073
wikiData Q104967410