(Q27106014)

English

calactin

chemical compound

In more languages

Statements

type of chemical entity

0 references

(1S,3R,5S,7R,9R,10S,12R,14R,18R,19R,22S)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

1 reference

based on heuristic

inferred from SMILES

532.267233±0 dalton

1 reference

language of work or name

Calactin (English)

5 October 2016

stereoisomer of

(1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22R,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(1S,3R,5S,7R,9R,10S,12R,14R,15R,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(1S,3R,5S,7R,9S,10S,12R,14R,15R,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₀O₉

1 reference

language of work or name

Calactin (English)

20 November 2016

canonical SMILES

CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O

1 reference

language of work or name

Calactin (English)

20 November 2016

isomeric SMILES

C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O

1 reference

language of work or name

Calactin (English)

20 November 2016

Calotropis procera

1 reference

Nutrient and cardenolide composition of unextracted and solvent-extracted Calotropis procera

Calotropis gigantea

1 reference

19-Nor- and 18,20-epoxy-cardenolides from the leaves of Calotropis gigantea

Pergularia tomentosa

5 references

Cardenolide glycosides from Pergularia tomentosa and their proapoptotic activity in Kaposi's sarcoma cells

Ghalakinoside, a cytotoxic cardiac glycoside from Pergularia tomentosa

Cardenolides from Pergularia tomentosa display cytotoxic activity resulting from their potent inhibition of Na+/K+-ATPase

Cardenolides from Pergularia tomentosa display cytotoxic activity resulting from their potent inhibition of Na+/K+-ATPase

Cardenolides from Pergularia tomentosa display cytotoxic activity resulting from their potent inhibition of Na+/K+-ATPase

Asclepias curassavica

4 references

3'-epi-19-Norafroside and 12.BETA.-Hydroxycoroglaucigenin from Asclepias curassavica.

Cytotoxic principles from the formosan milkweed, Asclepias curassavica

3'-epi-19-Norafroside and 12.BETA.-Hydroxycoroglaucigenin from Asclepias curassavica.

Cytotoxic principles from the formosan milkweed, Asclepias curassavica

Asclepias linaria

2 references

The cardenolide content of Asclepias linaria

The cardenolide content of Asclepias linaria

Danaus plexippus

1 reference

New glucoside conjugates and other cardenolide glycosides from the monarch butterfly reared on Asclepias fruticosa L.

Asclepias subulata

1 reference

Cardenolides and a lignan from asclepias subulata

Asclepias vestita

1 reference

Cardenolide glycosides with 5,6-unsaturation from Asclepias vestita

Gomphocarpus fruticosus

1 reference

Cardenolide glycosides of the asclepiadaceae. New glycosides from asclepias fruticosa and the stereochemistry of uscharin, voruscharin and calotoxin

Identifiers

InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1

1 reference

language of work or name

Calactin (English)

20 November 2016

OWPWFVVPBYFKBG-SXDHXEJRSA-N

2 references

language of work or name

Calactin (English)

20 November 2016

ChEBI release 2020-09-01

CAS Registry Number

2 references

Global Substance Registration System

language of work or name

calactin (English)

20 November 2016

OWPWFVVPBYFKBG-SXDHXEJRSA-N

CAS Common Chemistry

8 April 2021

https://commonchemistry.cas.org/detail?cas_rn=20304-47-6

1 reference

language of work or name

(1R,3aS,3bR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin (English)

20 November 2016

2 references

language of work or name

Calactin (English)

20 November 2016

matched by identifier from

OWPWFVVPBYFKBG-SXDHXEJRSA-N

mapping relation type

2 references

language of work or name

CALACTIN (English)

20 November 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1

1 reference

language of work or name

CALACTIN (English)

20 November 2016

UniChem compound ID

1 reference

1 reference

Hazardous Substances Data Bank

publication date

28 October 2019

CALACTIN (English)

10 May 2021

DSSTox substance ID

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTOX compound identifier

0 references

1 reference

language of work or name

Calactin (English)

5 October 2016

2 references

Global Substance Registration System

language of work or name

calactin (English)

20 November 2016

matched by identifier from

OWPWFVVPBYFKBG-SXDHXEJRSA-N

1 reference

language of work or name

Calactin (English)

5 October 2016

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

15 January 2022

OWPWFVVPBYFKBG-SXDHXEJRSA-N

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