Structure Database (LMSD)
Common Name
Haterumaimide Q
Systematic Name
Synonyms
3D model of Haterumaimide Q
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
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lissoclinum sp.
(#3159528)
Ascidiacea
(#7713)
Cytotoxic labdane alkaloids from an ascidian Lissoclinum sp.: isolation, structure elucidation, and structure-activity relationship.,
Bioorg Med Chem, 2006
Bioorg Med Chem, 2006
Pubmed ID:
16854586
String Representations
InChiKey (Click to copy)
PPQGMYUYEYHPEL-ZVZFHZCBSA-N
InChi (Click to copy)
InChI=1S/C20H31NO4/c1-11-13(9-15(23)12-8-17(24)21-18(12)25)20(4)7-5-6-19(2,3)16(20)10-14(11)22/h12-16,22-23H,1,5-10H2,2-4H3,(H,21,24,25)/t12-,13+,14+,15+,16+,20-/m1/s1
SMILES (Click to copy)
C1CCC(C)(C)[C@]2([H])C[C@H](O)C(=C)[C@H](C[C@H](O)[C@]3([H])C(=O)NC(=O)C3)[C@@]12C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
355.72
Topological Polar Surface Area
86.63
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
2.74
Molar Refractivity
95.39
Admin
Created at
17th Oct 2024
Updated at
17th Oct 2024