Structure Database (LMSD)

Common Name
Stelleracin D
Systematic Name
12-O-benzoyl-13-O-decanoyl-7β-hydroperoxy-6,7-dihydrophorbol-5-ene
Synonyms
LM ID
LMPR0104330014
Formula
C37H50O10
Exact Mass
Calculate m/z
654.3404
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)
LJMGPHPBWGVOEW-YGBGHXOCSA-N
InChi (Click to copy)
InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/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(CCCCCCCCC)=O)C(C)(C)[C@@]3([H])[C@@]21[H])C)=O

Other Databases

PubChem CID
71712660

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 642.74
Topological Polar Surface Area 159.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 6.84
Molar Refractivity 174.74

Admin

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