Structure Database (LMSD)

Common Name
dihydrosporogen-AO-1
Systematic Name
(3R,4R,4aR,6R)-4,4a-dimethyl-5,6-epoxy-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-3,8-diol-1α,3α,4βH-eremophila-9,11-diene-1,3-diol
Synonyms
LM ID
LMPR0103250005
Status
Active
Exact Mass
Calculate m/z
250.156895
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
CHWPMFMUQATVNK-KZZSROTISA-N
InChi (Click to copy)
InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12?,13+,14+,15-/m0/s1
SMILES (Click to copy)
[C@@]12(C)[C@@H](C)[C@@H](CCC1=CC(O)[C@@]1(O[C@H]21)C(C)=C)O

References

Reference
A New Eremophilane-Sesquiterpene From the Cultured Lichen Mycobiont of Graphis Sp
Nat Prod Res. 2020
DOI: 10.1080/14786419.2020.1779717
PMID: 32573276

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Graphis (#71599)
Lecanoromycetes (#147547)
A new eremophilane-sesquiterpene from the cultured lichen mycobiont of Graphis sp.,
Nat Prod Res, 2020
Pubmed ID: 32573276

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 252.07
Topological Polar Surface Area 52.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.94
Molar Refractivity 71.07

Admin

Created at
25th Jun 2020
Updated at
15th Sep 2020