Structure Database (LMSD)
Common Name
Isocyasterone
Systematic Name
(22R,24S,25R,28R)-2β,3β,14,20,22-pentahydroxy-26,28-epoxy-5β-stigmast-7-ene-6,26-dione
Synonyms
LM ID
LMST01040290
Formula
Exact Mass
Calculate m/z
520.30362
Sum Composition
Status
Active
3D model of Isocyasterone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NEFYSBQJYCICOG-PXPORAFISA-N
InChi (Click to copy)
InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@](O)(C)[C@H](O)C[C@]2([H])[C@H](OC(=O)[C@@H]2C)C)CC[C@]13O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cyathula capitata
(#2152776)
Magnoliopsida
(#3398)
Isocyasterone, an insect metamorphosing substance from Cyathula capitata,
Phytochemistry, 1971
Phytochemistry, 1971
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
510.86
Topological Polar Surface Area
146.59
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
3.61
Molar Refractivity
136.97
Admin
Created at
15th Dec 2023
Updated at
15th Dec 2023