10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

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Internal ID 7fd50de8-a7fc-438b-b634-c1a9f9b2267e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC(=O)C)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)O)O
InChI InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26?,27+,28+,29?,30?,31?,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,44?,45?,46?,47?,48?/m0/s1
InChI Key ZIRMNOUZKRFCMK-FSUXQQLDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O17
Molecular Weight 925.10 g/mol
Exact Mass 924.50825095 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic 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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.14% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.00% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.02% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.60% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.36% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.58% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.57% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.44% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.63% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.62% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.82% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL5028 O14672 ADAM10 84.82% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.12% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.31% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.76% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.00% 90.17%

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.
Sapindus mukorossi

Cross-Links

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PubChem 6325708
NPASS NPC115439