Structure Database (LMSD)

Common Name
Tupichinol A
Systematic Name
(2R,3R)-3,4-Dihydro-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-2H-1-benzopyran-3-ol
Synonyms
LM ID
LMPK12020006
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Rohdea chinensis (#927809)
Magnoliopsida (#3398)
New flavans, spirostanol sapogenins, and a pregnane genin from Tupistra chinensis and their cytotoxicity.,
J Nat Prod, 2003
Pubmed ID: 12608845

String Representations

InChiKey (Click to copy)
PSCVPMJLJOIQKC-RHSMWYFYSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3/t14-,17-/m1/s1
SMILES (Click to copy)
C1(C=CC(O)=CC=1)[C@@H]1[C@H](O)CC2C=CC(OC)=C(C)C=2O1

Other Databases

CHEBI ID
185008
METABOLOMICS ID
FL631ANM0001
PubChem CID
637885

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 263.10
Topological Polar Surface Area 60.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.03
Molar Refractivity 79.43

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Created at
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Updated at
2nd May 2025