Structure Database (LMSD)

Common Name
Dimerostatin
Systematic Name
Synonyms
LM ID
LMPR0103090016
Formula
C21H26O7
Exact Mass
Calculate m/z
390.167855
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Germacrane sesquiterpenoids [PR010309]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dimerostemma (#182992)
Magnoliopsida (#3398)
Cytotoxic Activity of Germacrane-Type Sesquiterpene Lactones from Dimerostemma aspilioides.,
J Nat Prod, 2020
Pubmed ID: 32496057

String Representations

InChiKey (Click to copy)
NCRIAOUYYVDSRN-CGHMMIGKSA-N
InChi (Click to copy)
InChI=1S/C21H26O7/c1-12-6-5-7-16(11-26-15(4)23)9-18(27-20(24)13(2)10-22)19-14(3)21(25)28-17(19)8-12/h7-8,17-19,22H,2-3,5-6,9-11H2,1,4H3/b12-8+,16-7+/t17-,18+,19+/m1/s1
SMILES (Click to copy)
C1=C(C)CCC=C(COC(=O)C)C[C@H](OC(=O)C(=C)CO)[C@H]2C(C(=O)O[C@H]12)=C

Other Databases

PubChem CID
156009772

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 390.19
Topological Polar Surface Area 101.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.31
Molar Refractivity 102.94

Admin

Created at
5th Jun 2020
Updated at
5th Jun 2020