(Q105003586)

English

(4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bR)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-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

chemical compound

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instance of

type of chemical entity

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subclass of

10,11-Dihydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-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

1 reference

based on heuristic

inferred from SMILES

mass

634.386954068 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

2alpha,3beta-Dihydroxy-23-[[(E)-3-(4-hydroxyphenyl)propenoyl]oxy]oleana-12-ene-28-oic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bR)-10,11-dihydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₄O₇

0 references

canonical SMILES

O=C(OCC1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC43C)C=CC6=CC=C(O)C=C6

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isomeric SMILES

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(COC(=O)/C=C\c6ccc(O)cc6)[C@@H]5CC[C@]43C)[C@H]2C1

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found in taxon

Berberis koreana

1 reference

stated in

Bioactivity-guided isolation of cytotoxic triterpenoids from the trunk of Berberis koreana

Identifiers

InChI

InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)26(27(39)21-34)12-13-30-35(3)22-28(41)32(43)36(4,29(35)15-16-38(30,37)6)23-46-31(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,27-30,32,40-41,43H,13,15-23H2,1-6H3,(H,44,45)/b14-9-/t27-,28-,29-,30-,32-,35+,36+,37-,38-,39+/m1/s1

0 references

InChIKey

FWUYLMWSIUOLQP-GBBFCOBLSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105003586)

(4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bR)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-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

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Identifiers

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