Structure Database (LMSD)

Common Name
Drimianin C
Systematic Name
3-O-β-D-glucopyranosyl-3β,11β,14β-trihydroxybufa-4,20,22-trienolide
Synonyms
LM ID
LMST01130056
Formula
C30H42O10
Exact Mass
Calculate m/z
562.2778
Sum Composition
ST 24:5;O5;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)
VHSLHQZGJUWMQQ-PSLIIANDSA-N
InChi (Click to copy)
InChI=1S/C30H42O10/c1-28-9-7-17(39-27-26(36)25(35)24(34)21(13-31)40-27)11-16(28)4-5-19-23(28)20(32)12-29(2)18(8-10-30(19,29)37)15-3-6-22(33)38-14-15/h3,6,11,14,17-21,23-27,31-32,34-37H,4-5,7-10,12-13H2,1-2H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)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
164615654

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 6
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 519.84
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 4.43
Molar Refractivity 145.61

Admin

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