LIPID MAPS

Structure Database (LMSD)

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Common Name

Cimimanol B

Systematic Name

12β-acetoxy-23-methoxy-24-hydroxy-25,26,27-trianor-9β,19-cyclo-lanostane-23,16β-olide-3-O-β-D-xylopyranoside

Synonyms

12beta-acetoxy-23-methoxy-24-hydroxy-25,26,27-trinor-cycloartanen-23,16beta-olide-3-O-beta-D-xylopyranoside

LM ID

LMST01100020

Formula

C₃₅H₅₆O₁₀

Exact Mass

Calculate m/z

636.38735

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

NQZPXPDAYRPYOC-JKRCDTBMSA-N

InChi (Click to copy)

InChI=1S/C35H56O10/c1-18-12-35(17-36,41-7)45-21-13-31(5)23-9-8-22-30(3,4)24(44-29-28(40)27(39)20(38)15-42-29)10-11-33(22)16-34(23,33)14-25(43-19(2)37)32(31,6)26(18)21/h18,20-29,36,38-40H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,31+,32-,33-,34+,35+/m1/s1

SMILES (Click to copy)

C1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C(C)(C)[C@]2([H])CC[C@@]3([H])[C@]4(C)C[C@@H]5O[C@](OC)(CO)C[C@@H](C)[C@]5([H])[C@@]4(C)[C@H](OC(=O)C)C[C@@]43C[C@]124

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Actaea cimicifuga (#64032)

Magnoliopsida (#3398)

Cycloartane triterpene glycosides from rhizomes of Cimicifuga foetida L. with lipid-lowering activity on 3T3-L1 adipocytes.,
Fitoterapia, 2020

Pubmed ID: 32464254

Other Databases

PubChem CID

171119600

Calculated Physicochemical Properties

Heavy Atoms 45

Rings 7

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 612.80

Topological Polar Surface Area 148.28

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 10

logP 6.02

Molar Refractivity 166.39

Admin

Created at

11th Sep 2020

Updated at