Structure Database (LMSD)
Common Name
Clathroid B
Systematic Name
12β,15β-dihydroxypregna-4,6-diene-3,20-dione
Synonyms
LM ID
LMST02030243
Formula
Exact Mass
Calculate m/z
344.19876
Sum Composition
Status
Active
3D model of Clathroid B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Steroids, 2021
Pubmed ID:
33971206
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]
Other Databases
PubChem CID
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