(+)-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:

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

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

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