(Q104955578)

English

[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

daphnane diterpenoid

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mass

646.33531242 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₀O₁₁

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canonical SMILES

O=C(OC1C2C3OC3(CO)C(O)C4(O)C(=O)C(=CC4C2(O)C(C)C(OC(=O)C)C1(O)C(=C)C)C)C=CC=CCCCCCCCC

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isomeric SMILES

C=C(C)[C@@]1(O)[C@H](OC(=O)/C=C/C=C/CCCCCCCC)[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]2(O)[C@H](C)[C@H]1OC(C)=O

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found in taxon

Stellera chamaejasme

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stated in

Topoisomerase II inhibitors from the roots of Stellera chamaejasme L.

Identifiers

InChI

InChI=1S/C35H50O11/c1-7-8-9-10-11-12-13-14-15-16-17-25(38)45-30-26-29-32(19-36,46-29)31(40)35(43)24(18-21(4)27(35)39)34(26,42)22(5)28(44-23(6)37)33(30,41)20(2)3/h14-18,22,24,26,28-31,36,40-43H,2,7-13,19H2,1,3-6H3/b15-14+,17-16+/t22-,24+,26+,28-,29+,30-,31-,32+,33+,34+,35-/m1/s1

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InChIKey

CEEFNBYRKPOUJV-GBSKIJSSSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CEEFNBYRKPOUJV-GBSKIJSSSA-N

1 reference

(Q104955578)

[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate

Statements

Identifiers

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