Cyclofoetoside B
PubChem CID
441917
Structure
Molecular Formula
Synonyms
- Cyclofoetoside B
- 108333-83-1
- DTXSID40331668
- (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,14S,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
- (2R,3R,4R,5R,6S)-2-(((2R,3S,4S,5R,6R)-6-(((1S,3R,6S,7S,8R,11S,12S,14S,16R)-15-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-7-(hydroxymethyl)-7,12,16-trimethyl-6-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-methyloxane-3,4,5-triol
Molecular Weight
933.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-06-24
- Modify:2025-01-18
Description
Cyclofoetoside B is a cucurbitacin, a glycoside and a 4beta-hydroxymethyl steroid.
Cyclofoetoside B has been reported in Thalictrum foetidum with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,14S,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28+,29+,30?,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41-,43-,44-,45+,46-,47+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
JDYWIMCSAUNOHC-OOLFRTMQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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]3C[C@]4([C@@H]5CC[C@H]6[C@@]([C@H](CC[C@]67[C@]5(C7)CC[C@@]4(C3[C@H](C)CC[C@@H](C(C)(C)O)O)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)(C)CO)C)O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C47H80O18
Computed by PubChem 2.2 (PubChem release 2021.10.14)
108333-83-1
- Cyclofoetoside B
- 108333-83-1
- DTXSID40331668
- (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,14S,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
- (2R,3R,4R,5R,6S)-2-(((2R,3S,4S,5R,6R)-6-(((1S,3R,6S,7S,8R,11S,12S,14S,16R)-15-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-7-(hydroxymethyl)-7,12,16-trimethyl-6-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-14-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-methyloxane-3,4,5-triol
- C08939
- CHEBI:4002
- DTXCID40282762
- Q27106285
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
933.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
932.53446570 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
932.53446570 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
298 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
65
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1680
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
25
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
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
- ChEBICyclofoetoside Bhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4002
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Cyclofoetoside Bhttps://www.wikidata.org/wiki/Q27106285LOTUS Treehttps://lotus.naturalproducts.net/
- EPA DSSToxCyclofoetoside Bhttps://comptox.epa.gov/dashboard/DTXSID40331668CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Metabolomics Workbench
- WikidataCyclofoetoside Bhttps://www.wikidata.org/wiki/Q27106285
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS