An official website of the United States government

Zygophyloside P

PubChem CID
25058644
Structure
Zygophyloside P_small.png
Molecular Formula
Synonyms
  • Zygophyloside P
  • (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
Molecular Weight
861.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2008-12-01
  • Modify:
    2024-12-06
Description
Zygophyloside P has been reported in Zygophyllum fabago with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Zygophyloside P.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C41H64O17S/c1-19-9-14-40(36(50)57-33-31(47)30(46)29(45)23(17-42)55-33)15-16-41(35(48)49)21(27(40)20(19)2)7-8-25-38(5)12-11-26(37(3,4)24(38)10-13-39(25,41)6)56-34-32(58-59(51,52)53)28(44)22(43)18-54-34/h7,19-20,22-34,42-47H,8-18H2,1-6H3,(H,48,49)(H,51,52,53)/t19-,20+,22-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,38+,39-,40+,41-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

XWXIOLSFMICCLT-SYJOHFDQSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OS(=O)(=O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C41H64O17S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.3.2 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

zygophyloside P

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
861.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
860.38642174 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
860.38642174 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
285Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
59
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1770
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
19
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
0
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)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

8 Taxonomy

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

9 Classification

9.1 MeSH Tree

9.2 LOTUS Tree

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. Japan Chemical Substance Dictionary (Nikkaji)
  2. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  3. SpectraBase
    ZYGOPHYLOSIDE-P;3-BETA-[(2-O-SULFO-BETA-D-XYLOPYRANOSYL)-OXY]-URS-12-ENE-27,28-DIOIC-ACID-28-BETA-D-GLUCOPYRANOSIDE
    https://spectrabase.com/spectrum/4vU1pWRzFzE
  4. Wikidata
  5. PubChem
  6. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS