Structure Database (LMSD)

Common Name
Stelleracin E
Systematic Name
12-O-benzoyl-13-O-octanoyl-7β-hydroperoxy-6,7-dihydrophorbol-5-ene
Synonyms
LM ID
LMPR0104330015
Formula
C35H46O10
Exact Mass
Calculate m/z
626.3091
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Tigliane and ingenane diterpenoids [PR010433]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stellera chamaejasme (#142738)
Magnoliopsida (#3398)
Isolation, structure determination, and anti-HIV evaluation of tigliane-type diterpenes and biflavonoid from Stellera chamaejasme.,
J Nat Prod, 2013
Pubmed ID: 23611151

String Representations

InChiKey (Click to copy)
JEJIRRUCWWRJQY-PUZDGFOXSA-N
InChi (Click to copy)
InChI=1S/C35H46O10/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(45-42)23(19-36)18-33(40)24(17-20(2)29(33)38)34(26,41)21(3)30(35)43-31(39)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,40-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1
SMILES (Click to copy)
[C@H]1(OO)C(CO)=C[C@]2(O)C(C(C)=C[C@@]2([H])[C@@]2(O)[C@@H]([C@@H](OC(C3=CC=CC=C3)=O)[C@@]3(OC(CCCCCCC)=O)C(C)(C)[C@@]3([H])[C@@]21[H])C)=O

Other Databases

PubChem CID
71712661

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 608.14
Topological Polar Surface Area 159.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 6.06
Molar Refractivity 165.51

Admin

Created at
12th Nov 2020
Updated at
12th Nov 2020