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(3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic 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 df7f1f1a-956a-42b2-97a5-e4ff4a3a6741
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid
SMILES (Canonical) CC(=O)OC1C(CC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C5CCC(OC5OC(=O)C)C(C)(C)O)C)C)C)OC(=O)C(C)(CC(=O)O)O
SMILES (Isomeric) CC(=O)O[C@H]1[C@@H](C[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H]5CC[C@H](O[C@@H]5OC(=O)C)C(C)(C)O)C)C)C)OC(=O)[C@](C)(CC(=O)O)O
InChI InChI=1S/C39H60O11/c1-21(40)47-31-27(49-33(44)39(10,46)20-30(42)43)19-36(7)25-16-18-37(8)24(15-17-38(37,9)26(25)12-13-28(36)34(31,3)4)23-11-14-29(35(5,6)45)50-32(23)48-22(2)41/h23-24,27-29,31-32,45-46H,11-20H2,1-10H3,(H,42,43)/t23-,24-,27-,28+,29+,31+,32+,36-,37-,38+,39+/m1/s1
InChI Key BGFUQWFRECLECU-OYYUEUNCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H60O11
Molecular Weight 704.90 g/mol
Exact Mass 704.41356273 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 5.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.86% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.60% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.18% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.54% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.71% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.75% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.59% 89.05%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.41% 97.28%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.01% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.85% 95.17%
CHEMBL5028 O14672 ADAM10 86.81% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.43% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.08% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.31% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.10% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.99% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.94% 94.33%

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 163082904
LOTUS LTS0022121
wikiData Q104935505