(Q7433895)

Scillirosan (English)

[(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

14 October 2016

stereoisomer of

2 references

inferred from InChIKey

[(3S,6R,8R,9R,10R,13S,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

inferred from InChI

1 reference

inferred from InChI

chemical formula

C₃₂H₄₄O₁₂

1 reference

Scillirosan (English)

14 October 2016

canonical SMILES

CC(=O)OC1CC2(C(CCC3(C2(CCC3C4=COC(=O)C=C4)O)C)C5(C1=CC(CC5)OC6C(C(C(C(O6)CO)O)O)O)C)O

1 reference

Scillirosan (English)

14 October 2016

isomeric SMILES

CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O

1 reference

Bufadienolides from Urginea maritima from Egypt

Scillirosan (English)

14 October 2016

5 references

Scilliroside and other scilla compounds in red squill

Biosynthesis of the bufadienolide ring of scillirosid in Scilla maritima

Bufadienolides and a new lignan from the bulbs of Urginea maritima

Tlc-Spectrophotometric Assay of the Main Glycosides of Red Squill, A Specific Rodenticide

Drimia maritima

5 references

Scilliroside and other scilla compounds in red squill

Biosynthesis of the bufadienolide ring of scillirosid in Scilla maritima

Bufadienolides and a new lignan from the bulbs of Urginea maritima

Tlc-Spectrophotometric Assay of the Main Glycosides of Red Squill, A Specific Rodenticide

Bufadienolides from Urginea maritima from Egypt

Identifiers

InChI

InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1

1 reference

Scillirosan (English)

14 October 2016

1 reference

Scillirosan (English)

ZAXLKOUOBYJMHS-QNBHOGDNSA-N

14 October 2016

reason for deprecated rank

cannot be confirmed by other sources

1 reference

ChEBI release 2020-09-01

CAS Registry Number

507-60-8

2 references

Global Substance Registration System

scilliroside (English)

14 October 2016

https://commonchemistry.cas.org/detail?cas_rn=507-60-8

10 April 2021

1 reference

Scilliroside (English)

14 October 2016

2 references

Scillirosan (English)

14 October 2016

ChEBI ID

28332

mapping relation type

exact match

2 references

ChEBI release 2021-03-01

International Chemical Identifier

InChI

InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1

SureChEMBL ID

SCHEMBL433422

2 references

inferred from InChIKey

Hazardous Substances Data Bank

1 reference

0 references

1 reference

28 October 2019

Scilliroside (English)

10 May 2021

2 references

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

DSSTOX compound identifier

0 references

0 references

208-077-4

1 reference

Global Substance Registration System

scilliroside (English)

ECHA Substance Infocard ID

14 October 2016

100.007.344

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.007.344

27 December 2018

PesticideInfo chemical ID

6β-acetoxy-3beta(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide (English)

quotation

CAS no.: 507-60-8 (English)

PRI5549

0 references

KNApSAcK ID

C00003637

reason for deprecated rank

cannot be confirmed by other sources

0 references

2 references

Global Substance Registration System

scilliroside (English)

14 October 2016

imported from Wikimedia project

KEGG ID

C08880

1 reference

1 reference

Immune Epitope Database and Analysis Resource

IEDB Epitope ID

952750