(Q104395755)

English

(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde

chemical compound

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instance of

type of chemical entity

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subclass of

5,11-Dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

1 reference

based on heuristic

inferred from SMILES

mass

472.209717984 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,4R,5S,8R,9R,11R,12S,13R,14R,16S,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₆H₃₂O₈

0 references

canonical SMILES

O=CC12C3OC4(OC(C3)CC2(O4)CCC5C1C(O)CC6(C)C(C7=COC(=O)C=C7)CCC56O)C

0 references

isomeric SMILES

C[C@@]12O[C@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2

0 references

found in taxon

Kalanchoe pinnata

5 references

stated in

Antitumor agents, 110. Bryophyllin B, a novel potent cytotoxic bufadienolide from Bryophyllum pinnatum

stated in

Structure and stereochemistry of bryophyllin-A, a novel potent cytotoxic bufadienolide orthoacetate from Bryophyllum pinnatum

stated in

New insecticidal bufadienolide, bryophyllin C, from Kalanchoe pinnata.

stated in

Anti-tumor promoting activity of bufadienolides from Kalanchoe pinnata and K. daigremontiana x tubiflora.

stated in

New insecticidal bufadienolide, bryophyllin C, from Kalanchoe pinnata.

Kalanchoe daigremontiana

2 references

stated in

Insecticidal compounds from Kalanchoe daigremontiana x tubiflora.

stated in

Two new flavonol glycosides and a metabolite profile of Bryophyllum pinnatum, a phytotherapeutic used in obstetrics and gynaecology.

Kalanchoe delagoensis

1 reference

stated in

Bryotoxins B and C, Toxic Bufadienolide Orthoacetates From the Flowers of Bryophyllum Tubiflorum (Crassulaceae)

Kalanchoe tubiflora

1 reference

stated in

Bryotoxins B and C, Toxic Bufadienolide Orthoacetates From the Flowers of Bryophyllum Tubiflorum (Crassulaceae)

Kalanchoe laciniata

2 references

stated in

Kalanchosides A-C, new cytotoxic bufadienolides from the aerial parts of Kalanchoe gracilis

stated in

Kalanchosides A—C, New Cytotoxic Bufadienolides from the Aerial Parts of Kalanchoe gracilis.

Kalanchoe ceratophylla

1 reference

stated in

Kalanchosides A—C, New Cytotoxic Bufadienolides from the Aerial Parts of Kalanchoe gracilis.

Identifiers

InChI

InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1

0 references

InChIKey

BMRNQSAXDJQXEL-BGJAGFQLSA-N

0 references

CAS Registry Number

105608-32-0

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BMRNQSAXDJQXEL-BGJAGFQLSA-N

1 reference

1 reference

matched by identifier from

InChIKey

BMRNQSAXDJQXEL-BGJAGFQLSA-N

(Q104395755)

(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde

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