(Q105251598)

English

[(1R,2R,4S,6S,7R,8S,9R,10S,11R,13S,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-16-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[6,7,8,9-Tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-16-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

560.225761972 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,2R,4R,6S,7R,8S,9R,10S,11R,13S,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-16-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₉H₃₆O₁₁

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canonical SMILES

O=C(OC1C(C)C23OC4(OC(C3C(O)C(O)(CO)C(O)C5(O)C(=O)C(C)CC52)C1(O4)C(=C)C)C=6C=CC=CC6)C

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isomeric SMILES

C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H](O)[C@@](O)(CO)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O

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found in taxon

Daphne genkwa

1 reference

stated in

Novel diterpenoids with potent inhibitory activity against endothelium cell HMEC and cytotoxic activities from a well-known TCM plant Daphne genkwa.

Identifiers

InChI

InChI=1S/C29H36O11/c1-13(2)27-22(37-16(5)31)15(4)28-18-11-14(3)20(32)26(18,36)24(34)25(35,12-30)21(33)19(28)23(27)38-29(39-27,40-28)17-9-7-6-8-10-17/h6-10,14-15,18-19,21-24,30,33-36H,1,11-12H2,2-5H3/t14-,15+,18+,19-,21+,22+,23+,24+,25-,26+,27-,28-,29+/m0/s1

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InChIKey

SEXUAJFNRBNIBX-VHVXLWAESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SEXUAJFNRBNIBX-VHVXLWAESA-N

(Q105251598)

[(1R,2R,4S,6S,7R,8S,9R,10S,11R,13S,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-16-yl] acetate

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