(+)-phytocassane A
PubChem CID
10313699
Structure
Molecular Formula
Synonyms
- Phytocassane A
- (+)-phytocassane A
- 2beta-hydroxy-12,15-cassadiene-3,11-dione
- XVEOIKIXOSKAFL-GARNVBSBSA-N
- (3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione
Molecular Weight
316.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-25
- Modify:2025-01-04
Description
(+)-phytocassane A has been reported in Oryza sativa with data available.
Chemical Structure Depiction
(3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XVEOIKIXOSKAFL-GARNVBSBSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)(C[C@@H](C(=O)C3(C)C)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H28O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- Phytocassane A
- (+)-phytocassane A
- 2beta-hydroxy-12,15-cassadiene-3,11-dione
- XVEOIKIXOSKAFL-GARNVBSBSA-N
- (3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione
- Q27140058
- (3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
316.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
316.20384475 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
316.20384475 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
54.4Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
600
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
6
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)
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
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/(+)-phytocassane Ahttps://www.wikidata.org/wiki/Q27140058LOTUS Treehttps://lotus.naturalproducts.net/
- Metabolomics Workbench(+)-phytocassane Ahttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=66046
- SpectraBasePhytocassane Ahttps://spectrabase.com/spectrum/63Tj5pq9O8b
- Wikidata(+)-phytocassane Ahttps://www.wikidata.org/wiki/Q27140058
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS