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Capsianoside II

PubChem CID
21672514
Structure
Capsianoside II_small.png
Molecular Formula
Synonyms
  • CAPSIANOSIDE II
  • CHEMBL2271377
  • CHEBI:189970
Molecular Weight
1085.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-18
Description
Capsianoside II is a diterpene glycoside.
Capsianoside II has been reported in Capsicum annuum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Capsianoside II.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5S,6S)-2-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C50H84O25/c1-8-50(7,75-49-44(38(61)33(56)28(19-52)71-49)74-47-40(63)36(59)32(55)27(18-51)70-47)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)43(31(54)26(6)69-46)73-48-41(64)37(60)34(57)29(72-48)21-67-45-39(62)35(58)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12+,23-16+,24-15-/t25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NFBYZSYLZUMCFV-VZDZUNMMSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)OC/C(=C\CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)/C)/C)/C)C)O)O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C50H84O25
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Metabolomics Workbench ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1085.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
25
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
24
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1084.53016816 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1084.53016816 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
396 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
75
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1840
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
26
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene Co-Occurrences in Literature

5.4 Chemical-Disease Co-Occurrences in Literature

6 Biological Test Results

6.1 BioAssay Results

7 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

8 Classification

8.1 ChEBI Ontology

8.2 LOTUS Tree

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS