Structure Database (LMSD)

Common Name
14-Deoxy-20-hydroxyecdysone
Systematic Name
2β,3β,20R,22R,25-pentahydroxy-5β-cholesta-7-en-6-one
Synonyms
LM ID
LMST01010475
Formula
Exact Mass
Calculate m/z
464.31379
Sum Composition
Status
Active

Classification

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

String Representations

InChiKey (Click to copy)
KBDUJCBPMFPAJU-JGXAIIDDSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h12,16-18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,17-,18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@]([H])(CC[C@]4([C@@]3([H])CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(O)(C)C)C)[C@]21C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 473.68
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.17
Molar Refractivity 127.70

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Created at
21st Jun 2021
Updated at
21st Jun 2021