(Q110179472)

English

(1S,2R,4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-6a-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,2,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

taraxastane / ursane triterpenoid

1 reference

based on heuristic

inferred from SMILES

mass

634.386954068 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₄O₇

0 references

canonical SMILES

O=C(OCC12C(=CCC3C4(C)CCC(O)C(C)(CO)C4CCC31C)C5C(C)C(C)CCC5(C(=O)O)CC2)C=CC6=CC=C(O)C=C6

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isomeric SMILES

C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(COC(=O)C=Cc3ccc(O)cc3)CC[C@@]2(C(=O)O)CC[C@H]1C

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found in taxon

Ilex kaushue

1 reference

stated in

Activity-guided isolation of triterpenoid acyl CoA cholesteryl acyl transferase (ACAT) inhibitors from Ilex kudincha

Ilex kudingcha

1 reference

stated in

Activity-guided isolation of triterpenoid acyl CoA cholesteryl acyl transferase (ACAT) inhibitors from Ilex kudincha

Identifiers

InChI

InChI=1S/C39H54O7/c1-24-14-19-38(34(44)45)20-21-39(23-46-32(43)13-8-26-6-9-27(41)10-7-26)28(33(38)25(24)2)11-12-30-35(3)17-16-31(42)36(4,22-40)29(35)15-18-37(30,39)5/h6-11,13,24-25,29-31,33,40-42H,12,14-23H2,1-5H3,(H,44,45)/t24-,25+,29-,30-,31+,33+,35+,36+,37-,38+,39+/m1/s1

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InChIKey

UQWOVDOTSQPRJO-DSMZROCMSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UQWOVDOTSQPRJO-DSMZROCMSA-N

(Q110179472)

(1S,2R,4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-6a-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,2,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Statements

Identifiers

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