2,3-dihydro-3beta-methoxy withaferin A (CHEBI:69121)

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CHEBI:69121 - 2,3-dihydro-3β-methoxy withaferin A

ChEBI ID	CHEBI:69121
ChEBI Name	2,3-dihydro-3β-methoxy withaferin A
Stars
ASCII Name	2,3-dihydro-3beta-methoxy withaferin A
Definition	A withanolide that is 2,3-dihydrowithaferin A substituted by a β-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia.
Last Modified	29 October 2019
Downloads	Molfile

Formula	C29H42O7
Net Charge	0
Average Mass	502.648
Monoisotopic Mass	502.29305
SMILES	[H][C@@]12C[C@H]3O[C@]34[C@@H](O)[C@@H](OC)CC(=O)[C@]4(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)[C@@]1([H])CC(C)=C(CO)C(=O)O1
InChI	InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1
InChIKey	MKTMIPAPOLDOQT-QAYSIJLNSA-N

Species of Metabolite	Component	Source	Comments
Physalis longifolia (ncbitaxon:161495)	aerial part (BTO:0001658)	PubMed (22098611)	CH2Cl2-MeOH(1:1) extract of the air-dried aerial parts

Roles Classification

Biological Roles:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

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)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) has functional parent withaferin A (CHEBI:69120)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) has role metabolite (CHEBI:25212)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) has role plant metabolite (CHEBI:76924)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) is a 27-hydroxy steroid (CHEBI:37914)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) is a 4-hydroxy steroid (CHEBI:62846)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) is a epoxy steroid (CHEBI:145217)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) is a ergostanoid (CHEBI:50403)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) is a primary alcohol (CHEBI:15734)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) is a secondary alcohol (CHEBI:35681)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) is a withanolide (CHEBI:74716)
	2,3-dihydro-3β-methoxy withaferin A (CHEBI:69121) is a δ-lactone (CHEBI:18946)

IUPAC Name
(3β,4β,5β,6β,22R)-4,27-dihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione

Synonym	Source
Quresimine A	ChEBI

Registry Numbers	Sources
Reaxys:6773328	Reaxys

Citations