Structure Database (LMSD)

Common Name
Bathoristerone
Systematic Name
2β,3β,6,20R, 22R,25-hexahydroxy-pregn-5,8(9),14-trien-7-one
Synonyms
LM ID
LMST02030251
Status
Active
Exact Mass
Calculate m/z
360.193675
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
MDKHMIPDOCCOFX-RVJNAMBUSA-N
InChi (Click to copy)
InChI=1S/C21H28O5/c1-10(22)11-4-5-12-17-13(6-7-20(11,12)2)21(3)9-16(24)15(23)8-14(21)18(25)19(17)26/h5,10-11,15-16,22-25H,4,6-9H2,1-3H3/t10-,11+,15+,16-,20+,21+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)CC2=C(O)C(=O)C3C4=CC[C@]([H])([C@H](C)O)[C@@]4(C)CCC=3[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyanotis arachnoidea (#1503182)
Magnoliopsida (#3398)
A Commercial Extract of Cyanotis arachnoidea Roots as a Source of Unusual Ecdysteroid Derivatives with Insect Hormone Receptor Binding Activity.,
J Nat Prod, 2021
Pubmed ID: 34143640

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 355.81
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.19
Molar Refractivity 97.79

Admin

Created at
21st Jun 2021
Updated at
20th Oct 2021