Zygophyloside P
PubChem CID
25058644
Structure
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.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
(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)
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)
XWXIOLSFMICCLT-SYJOHFDQSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
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)
C41H64O17S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
zygophyloside P
Property Name
Property Value
Reference
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Zygophyloside Phttps://www.wikidata.org/wiki/Q105343852LOTUS Treehttps://lotus.naturalproducts.net/
- SpectraBaseZYGOPHYLOSIDE-P;3-BETA-[(2-O-SULFO-BETA-D-XYLOPYRANOSYL)-OXY]-URS-12-ENE-27,28-DIOIC-ACID-28-BETA-D-GLUCOPYRANOSIDEhttps://spectrabase.com/spectrum/4vU1pWRzFzE
- WikidataZygophyloside Phttps://www.wikidata.org/wiki/Q105343852
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks 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.htmlzygophyloside Phttps://www.ncbi.nlm.nih.gov/mesh/67530116
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS