(+)-phytocassane A (CHEBI:72664)

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CHEBI:72664 - (+)-phytocassane A

ChEBI ID	CHEBI:72664
ChEBI Name	(+)-phytocassane A
Stars
Definition	A phytocassane that is ent-podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at the 2α, 13 and 14 positions, respectively.
Last Modified	6 February 2018
Submitter	Steve
Downloads	Molfile

Formula	C20H28O3
Net Charge	0
Average Mass	316.441
Monoisotopic Mass	316.20384
SMILES	[H][C@@]12C(=O)C=C(C=C)[C@@H](C)[C@@]1([H])CC[C@]1([H])C(C)(C)C(=O)[C@H](O)C[C@@]21C
InChI	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-/m1/s1
InChIKey	XVEOIKIXOSKAFL-BJASISCMSA-N

Roles Classification

Biological Roles:

antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.

phytoalexin A toxin made by a plant that acts against an organism attacking it.

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology

Outgoing Relation(s)
	(+)-phytocassane A (CHEBI:72664) is a diketone (CHEBI:46640)
	(+)-phytocassane A (CHEBI:72664) is a phytocassane (CHEBI:139395)
	(+)-phytocassane A (CHEBI:72664) is a secondary α-hydroxy ketone (CHEBI:2468)

IUPAC Name
2α-hydroxy-14β-methyl-13-vinyl-5β,8α,9β,10α-podocarp-12-ene-3,11-dione

Synonyms	Source
(2α,5β,8α,9β,10α,14β)-2-hydroxy-14-methyl-13-vinylpodocarp-12-ene-3,11-dione	IUPAC
(3R,4aR,4bR,8S,8aR,10aS)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione	IUPAC
ent-2β-hydroxy-12,15-cassadiene-3,11-dione	ChEBI
phytocassane A	ChEBI

Manual Xrefs	Databases
CPD-7094	MetaCyc

Registry Numbers	Sources
Reaxys:8509348	Reaxys