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5-[[3-acetoxy-17-[2-acetoxy-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-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-5-oxo-pentanoic 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 a649ad39-0969-4a85-89d1-6e7d87ede9c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-[[3-acetyloxy-17-[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-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H62O11/c1-22(41)48-33-28(50-32(45)21-37(7,47)20-31(43)44)19-38(8)26-16-18-39(9)25(15-17-40(39,10)27(26)12-13-29(38)35(33,3)4)24-11-14-30(36(5,6)46)51-34(24)49-23(2)42/h24-25,28-30,33-34,46-47H,11-21H2,1-10H3,(H,43,44)
InChI Key JBMORHZTYFJYCP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62O11
Molecular Weight 718.90 g/mol
Exact Mass 718.42921279 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 5.40

Synonyms

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NSC675556
5-((3-(Acetyloxy)-17-(2-(acetyloxy)-6-(1-hydroxy-1-methylethyl)tetrahydro-2H-pyran-3-yl)-4,4,14-trimethylandrost-8-en-2-yl)oxy)-3-hydroxy-3-methyl-5-oxopentanoic acid
5-[[3-acetoxy-17-[2-acetoxy-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-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-5-oxo-pentanoic acid

2D Structure

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2D Structure of 5-[[3-acetoxy-17-[2-acetoxy-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-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-5-oxo-pentanoic 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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.43% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.45% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.93% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.45% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.95% 89.05%
CHEMBL5028 O14672 ADAM10 88.41% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.95% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.18% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.58% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.12% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.95% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.70% 97.28%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.51% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.12% 94.33%
CHEMBL259 P32245 Melanocortin receptor 4 81.80% 95.38%
CHEMBL340 P08684 Cytochrome P450 3A4 81.76% 91.19%

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 495978
LOTUS LTS0240289
wikiData Q104169366