Structure Database (LMSD)
Common Name
Bryacarpene 1
Systematic Name
4,10-Dihydroxy-3,8,9-trimethoxypterocarpene
Synonyms
3D model of Bryacarpene 1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
MICWLBUZXFKDEE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-21-11-5-4-8-15-10(7-24-16(8)13(11)19)9-6-12(22-2)18(23-3)14(20)17(9)25-15/h4-6,19-20H,7H2,1-3H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4=C(O)C(OC)=C(OC)C=C4C=3COC=2C=1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
2
Rotatable Bonds
3
Van der Waals Molecular Volume
291.77
Topological Polar Surface Area
90.75
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
3.06
Molar Refractivity
89.30
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