Structure Database (LMSD)

Common Name
Stelleracin C
Systematic Name
12-O-benzoyl-5β-hydroxyphorbol 13-octanoate
Synonyms
LM ID
LMPR0104330013
Status
Active
Exact Mass
Calculate m/z
610.314185
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)
QXFOVBNLMKQJFC-NNGASTTLSA-N
InChi (Click to copy)
InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(32(35,4)5)24-18-23(19-36)29(39)34(42)25(17-20(2)28(34)38)33(24,41)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24-25,27,29-30,36,39,41-42H,6-9,13,16,19H2,1-5H3/t21-,24+,25+,27-,29-,30-,33-,34-,35-/m1/s1
SMILES (Click to copy)
C1=C(CO)[C@@H](O)[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

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 599.35
Topological Polar Surface Area 150.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 5.39
Molar Refractivity 164.15

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