Structure Database (LMSD)
Common Name
Trichilone
Systematic Name
15-methoxy-3β,4α-dihydroxy-5α-pregn-14-en-16-one
Synonyms
LM ID
LMST02030330
Formula
Exact Mass
Calculate m/z
362.24571
Sum Composition
Status
Active
3D model of Trichilone
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)
MEBUAEOSVNAPMT-XEQOUDDLSA-N
InChi (Click to copy)
InChI=1S/C22H34O4/c1-5-13-19(25)20(26-4)17-12-6-7-15-18(24)16(23)9-11-21(15,2)14(12)8-10-22(13,17)3/h12-16,18,23-24H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,18+,21-,22-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@@H](O)[C@]2([H])CC[C@@]3([H])C4=C(OC)C(=O)[C@H](CC)[C@@]4(C)CC[C@]3([H])[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Heynea trijuga
(#1495524)
Magnoliopsida
(#3398)
Trichilone, a new C21 steroid from Trichilia connaroides.,
Nat Prod Commun, 2012
Nat Prod Commun, 2012
Pubmed ID:
23156985
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
369.60
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.03
Molar Refractivity
100.25
Admin
Created at
9th Apr 2024
Updated at
9th Apr 2024