Bruceine D

cas: 21499-66-1 — see every product listed under this CAS number, including other names

Bruceine D (CAS 21499-66-1) is a chemical reagent available from Chemat. Available pack sizes: 2mg, 5mg, 10mg, 25mg, 50mg. Offered by: Biosynth.

brandBiosynth
catalog numberFB145214-2mg
cas21499-66-1
size2mg
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properties

categoryNatural Products
purityNo data
delivery time1-2 weeks
Structural formula: {0} (CAS {1})

Bruceine D is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a secondary alpha-hydroxy ketone, a pentol, an organic heteropentacyclic compound and a quassinoid. It derives from a hydride of a picrasane.

Source: ChEBI

Identity
Molecular formulaC20H26O9
Molecular weight410.4 g/mol
IUPAC name(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
InChIKeyJBDMZGKDLMGOFR-KQSRGDCESA-N
SMILESCC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O

Computed by PubChem (NCBI)

Synonyms: Bruceine D, Brucein D, BruceineD
Related forms of this compound
(1R,2R,3R,6R,8S,12R,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione C20H26O9
Isomers (same molecular formula)
(1R,4R,5R,6S,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione C20H26O9
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate C20H26O9
[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate C20H26O9
butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate C20H26O9
2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one C20H26O9
(1R,4R,5R,7R,8R,11R,13S,16S,17S,18S,19R)-4,5,7,8,16,17-hexahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one C20H26O9
(1S,4R,5R,6R,7R,11R,13S,17S,18S,19R)-4,5,6,17-tetrahydroxy-6-(hydroxymethyl)-14,18-dimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione C20H26O9

Also listed as

Bruceine D/ 99.99% TargetMol CAS 21499-66-1
Bruceine D, 99.50% MedChemExpress CAS 21499-66-1
Bruceine D, 95% Fluorochem CAS 21499-66-1