Yadanziolide B

CAT: 0127-BUP17405-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP17405-01Size:1 mg

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CAS Number

95258-13-2

Purity

=98%

Smiles

O[C@]12[C@@]34[C@@]([C@]5(C)[C@@]([C@@H](O)[C@]3(OC(=O)[C@@H]1O)[H])(C(C)=CC(=O)[C@H]5O)[H])([C@@H](O)[C@H](O)[C@@]2(CO)OC4)[H]

Chemical Information

Yadanziolide B

Yadanziolide B is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 6, 11, 12, 14, 15 and 21 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 an antineoplastic agent and a plant metabolite. It is a delta-lactone, a secondary alpha-hydroxy ketone, an organic heteropentacyclic compound, an enone, a heptol and a quassinoid. It derives from a hydride of a picrasane.

CAS Number	95258-13-2
PubChem CID	11744055
IUPAC Name	(1R,2R,3R,6S,7R,8S,12S,13S,14R,15R,16S,17R)-2,3,7,12,15,16-hexahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
Molecular Formula	C20H26O11
Molecular Weight	442.4
XLogP	-3.9
Topological Polar Surface Area	194
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	1
Heavy Atom Count	31
Formal Charge	0
Complexity	904

SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)O)C)O

InChI

InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10-,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1

InChIKey

QPBBQXZJTIVCTO-VWXLKGNHSA-N

Chemical Structure

2D Structure

CAS: 95258-13-2

CID: 11744055

Formula: C20H26O11

MW: 442.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	442.4
XLogP3	-3.9
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	1
Exact Mass	442.14751164
Monoisotopic Mass	442.14751164
Topological Polar Surface Area	194 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	904
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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GTR19165465-01	Yadanziolide A
GTR19183052-01	Yadanziolide B
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Yadanziolide B

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