Structure Database (LMSD)

Common Name
Drimianin E
Systematic Name
3-O-β-D-glucopyranosyl-3β,11β,14β,19-tetrahydroxybufa-4,20,22-trienolide
Synonyms
LM ID
LMST01130057
Formula
C30H42O11
Exact Mass
Calculate m/z
578.272715
Sum Composition
ST 24:5;O6;Hex
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Bufanolides and derivatives [ST0113]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Drimia altissima (#65774)
Magnoliopsida (#3398)
Antiproliferative Bufadienolides from the Bulbs of Drimia altissima,
J Nat Prod, 2021
Pubmed ID: 33478223

String Representations

InChiKey (Click to copy)
XOMLCGRQUAAWNH-AZBKCQEPSA-N
InChi (Click to copy)
InChI=1S/C30H42O11/c1-28-11-20(33)23-19(30(28,38)9-7-18(28)15-2-5-22(34)39-13-15)4-3-16-10-17(6-8-29(16,23)14-32)40-27-26(37)25(36)24(35)21(12-31)41-27/h2,5,10,13,17-21,23-27,31-33,35-38H,3-4,6-9,11-12,14H2,1H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@@]2(CO)C(CC[C@]3([H])[C@]2([H])[C@@H](O)C[C@@]2(C)[C@]3(O)CC[C@]2([H])C2C=CC(=O)OC=2)=C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1

Other Databases

PubChem CID
164619279

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 6
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 528.63
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 3.69
Molar Refractivity 147.51

Admin

Created at
22nd Jan 2021
Updated at
22nd Jan 2021