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3-hydroxy-3-[3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one

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 fd910f45-7fdb-4ca6-b291-c385ed6b0ff5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-hydroxy-3-[3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C7(CC(OC7=O)C=C(C)C)O)C)O)OC8C(C(C(CO8)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C7(CC(OC7=O)C=C(C)C)O)C)O)OC8C(C(C(CO8)O)O)O)O)O)O
InChI InChI=1S/C46H74O16/c1-21(2)17-23-18-46(55,41(54)59-23)25-11-15-44(7)24(25)9-10-29-43(6)14-13-30(42(4,5)28(43)12-16-45(29,44)8)60-40-37(62-39-35(53)33(51)31(49)22(3)58-39)36(27(48)20-57-40)61-38-34(52)32(50)26(47)19-56-38/h17,22-40,47-53,55H,9-16,18-20H2,1-8H3
InChI Key QQZPCWCERZJGPZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O16
Molecular Weight 883.10 g/mol
Exact Mass 882.49768627 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-hydroxy-3-[3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one

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 92.26% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.04% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.76% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.68% 89.00%
CHEMBL325 Q13547 Histone deacetylase 1 90.50% 95.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.41% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.45% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.99% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.98% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.90% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.48% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.93% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.89% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.45% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.90% 96.77%
CHEMBL2581 P07339 Cathepsin D 86.84% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.47% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.35% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.18% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.99% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.52% 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.
Gynostemma pentaphyllum

Cross-Links

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PubChem 72681264
LOTUS LTS0132203
wikiData Q105226168