Structure Database (LMSD)

Common Name
Neridienone B
Systematic Name
20S,21-dihydroxypregna-4,6-diene-3,12-dione
Synonyms
LM ID
LMST02030261
Formula
C21H28O4
Exact Mass
Calculate m/z
344.19876
Sum Composition
ST 21:4;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nerium oleander (#63479)
Magnoliopsida (#3398)
Pregnanes in the root bark of Nerium odorum,
Phytochemistry, 1976

String Representations

InChiKey (Click to copy)
NCBLKWGLSQARQJ-BJSXQCTJSA-N
InChi (Click to copy)
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](O)CO)[C@@]4(C)C(=O)C[C@]3([H])[C@@]12C

Other Databases

PubChem CID
44418781

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 347.02
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.01
Molar Refractivity 94.59

Admin

Created at
29th Apr 2022
Updated at
29th Apr 2022