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
Exact Mass
Calculate m/z
562.2778
Sum Composition
Status
Active
3D model of Drimianin C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
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
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