(Q105182770)

English

(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-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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instance of

type of chemical entity

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subclass of

chemical compound

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mass

602.397124828 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

1 reference

based on heuristic

inferred from InChI

compound 5 [PMID: 10869194]

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₄O₅

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canonical SMILES

O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(CC(=O)C=CC6=CC=C(O)C=C6)CC1

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

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found in taxon

Uncaria rhynchophylla

1 reference

stated in

Inhibition of phospholipase cgamma1 and cancer cell proliferation by triterpene esters from Uncaria rhynchophylla

Identifiers

InChI

InChI=1S/C39H54O5/c1-24-15-20-38(34(43)44)21-22-39(23-28(41)12-9-26-7-10-27(40)11-8-26)29(33(38)25(24)2)13-14-31-36(5)18-17-32(42)35(3,4)30(36)16-19-37(31,39)6/h7-13,24-25,30-33,40,42H,14-23H2,1-6H3,(H,43,44)/t24-,25+,30+,31-,32+,33+,36+,37-,38+,39+/m1/s1

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InChIKey

NOTLGMDYQMIWNO-RJKFBBLHSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NOTLGMDYQMIWNO-RJKFBBLHSA-N

(Q105182770)

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

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Identifiers

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