Structure Database (LMSD)

Common Name
Tephcalostan C
Systematic Name
Synonyms
LM ID
LMPK12090003
Formula
C21H16O7
Exact Mass
Calculate m/z
380.089605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tephrosia calophylla (#998011)
Magnoliopsida (#3398)
Cytotoxic benzil and coumestan derivatives from Tephrosia calophylla.,
Phytochemistry, 2009
Pubmed ID: 19062050

String Representations

InChiKey (Click to copy)
CRYRNGYGSBBFAR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H16O7/c1-21(2)4-3-9-13(28-21)6-11-18-16(20(23)27-19(11)17(9)22)10-5-14-15(25-8-24-14)7-12(10)26-18/h5-7,22H,3-4,8H2,1-2H3
SMILES (Click to copy)
C12CCC(C)(C)OC=1C=C1C3OC4C=C5OCOC5=CC=4C=3C(=O)OC1=C2O

Other Databases

CHEBI ID
169418
PubChem CID
25243040

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 6
Aromatic Rings 3
Rotatable Bonds 0
Van der Waals Molecular Volume 305.41
Topological Polar Surface Area 95.64
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.46
Molar Refractivity 97.94

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Updated at
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