Structure Database (LMSD)

Common Name
Cimimanol E
Systematic Name
3β,11β,dihydroxy-16,23-dione-24R,25-epoxy-cyclo-lanost-7-en-16one-3-O-(β-d-xylopyranosyl-(1-3)-β-d-xylopyranoside
Synonyms
LM ID
LMST01100024
Formula
C40H60O13
Exact Mass
Calculate m/z
748.403395
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

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

String Representations

InChiKey (Click to copy)
CNUIDPGEIQBELJ-XAOUBJRKSA-N
InChi (Click to copy)
InChI=1S/C40H60O13/c1-18(12-19(41)32-36(4,5)53-32)27-20(42)13-37(6)24-9-8-23-35(2,3)26(10-11-39(23)17-40(24,39)25(45)14-38(27,37)7)51-34-30(48)31(22(44)16-50-34)52-33-29(47)28(46)21(43)15-49-33/h9,18,21-23,25-34,43-48H,8,10-17H2,1-7H3/t18-,21-,22-,23+,25+,26+,27+,28+,29-,30-,31+,32+,33+,34+,37+,38-,39-,40+/m1/s1
SMILES (Click to copy)
C1C=C2[C@@]3(C[C@]43CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]3O)C(C)(C)[C@]14[H])[C@@H](O)C[C@@]1(C)[C@@]2(C)CC(=O)[C@]1([H])[C@@H](CC(=O)[C@@H]1OC1(C)C)C

Other Databases

PubChem CID
171119603

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 8
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 708.03
Topological Polar Surface Area 209.11
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 5.56
Molar Refractivity 192.76

Admin

Created at
11th Sep 2020
Updated at
14th Sep 2020