SCS-C002274
ergosta-4,6,8(14),22-tetraen-3-one
Pathway: Terpenoids
Superclass: Steroids
Class: Ergostane steroids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Eutypella scoparia
(Bastoid fusarium polycoper)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Diatrypaceae
Genus
Eutypella
Species
Eutypella scoparia
South China Sea
· -139m
· 18°42.878′N,111°2.797′E
Chinese Traditional and Herbal Drugs, 2011, 42(3), 432-436.
Drug-likeness (Lipinski Ro5)
Molecular Weight
392.6 Da
Threshold ≤ 500
ALogP
7.46
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H40O
Molecular Weight:
392.6000 Da
SMILES:
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey:
OIMXTYUHMBQQJM-HSVWHVBGSA-N
InChI:
InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1
Calculated Properties
ALogP:
7.459 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6786 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002274
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.