Structure Database (LMSD)

Common Name
Clathroid B
Systematic Name
12β,15β-dihydroxypregna-4,6-diene-3,20-dione
Synonyms
LM ID
LMST02030243
Status
Active
Exact Mass
Calculate m/z
344.19876
Formula
Abbrev


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)
YKHUQPRVWWUXTL-FKGJNOFZSA-N
InChi (Click to copy)
InChI=1S/C21H28O4/c1-11(22)15-9-17(24)19-14-5-4-12-8-13(23)6-7-20(12,2)16(14)10-18(25)21(15,19)3/h4-5,8,14-19,24-25H,6-7,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](O)C[C@]([H])(C(=O)C)[C@@]1(C)[C@H](O)C[C@]1([H])[C@@]3(C)CCC(=O)C=C3C=C[C@@]21[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clathria (#81539)
Demospongiae (#6042)
Anti-inflammatory pregnane-type steroid derivatives clathroids A-B from the marine Microcionidae sponge Clathria (Thalysias) vulpina: Prospective duel inhibitors of pro-inflammatory cyclooxygenase-2 and 5-lipoxygenase.,
Steroids, 2021
Pubmed ID: 33971206

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
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
13th May 2021
Updated at
26th May 2021