(+)-phytocassane C (CHEBI:72668)

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CHEBI:72668 - (+)-phytocassane C

ChEBI ID	CHEBI:72668
ChEBI Name	(+)-phytocassane C
Stars
Definition	A phytocassane that is ent-podocarp-12-ene-11-one carrying two α-hydroxy substituents at positions 1 and 3 as well as vinyl and β-methyl substituents at positions 13 and 14, respectively.
Last Modified	11 January 2018
Submitter	Steve
Downloads	Molfile

Formula	C20H30O3
Net Charge	0
Average Mass	318.457
Monoisotopic Mass	318.21949
SMILES	[H][C@@]12C(=O)C=C(C=C)[C@@H](C)[C@@]1([H])CC[C@]1([H])C(C)(C)[C@H](O)C[C@H](O)[C@@]21C
InChI	InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18+,20+/m1/s1
InChIKey	YQESGDRIAQDEQE-ONNBHGNJSA-N

Roles Classification

Biological Roles:

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

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.

ChEBI Ontology

Outgoing Relation(s)
	(+)-phytocassane C (CHEBI:72668) is a diol (CHEBI:23824)
	(+)-phytocassane C (CHEBI:72668) is a phytocassane (CHEBI:139395)

IUPAC Name
1α,3α-dihydroxy-14β-methyl-13-vinyl-5β,8α,9β,10α-podocarp-12-en-11-one

Synonyms	Source
(1S,4aR,4bR,5S,7R,8aR,10aR)-5,7-dihydroxy-1,4b,8,8-tetramethyl-2-vinyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	IUPAC
(1S,4aR,4bR,5S,7R,8aR,10aR)-5,7-dihydroxy-2-ethenyl-1,4b,8,8-tetramethyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	IUPAC
(1α,3α,5β,8α,9β,10α,14β)-1,3-dihydroxy-14-methyl-13-vinylpodocarp-12-en-11-one	IUPAC
phytocassane C	ChEBI

Manual Xrefs	Databases
HMDB0041058	HMDB

Registry Numbers	Sources
Reaxys:15793550	Reaxys