SCS-C004035
(22E)-ergosta-4,6,8(14),22,24(28)-pentaen-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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Xisha Islands
DOI:
10.1002/cbdv.201400321
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
390.6 Da
Threshold ≤ 500
ALogP
7.38
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H38O
Molecular Weight:
390.6110 Da
SMILES:
C=C(/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
InChIKey:
TVHXCCXWQYICOI-FCXPTMTQSA-N
InChI:
InChI=1S/C28H38O/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/h7-10,17-18,20,24,26H,3,11-16H2,1-2,4-6H3/b8-7+/t20-,24-,26+,27+,28-/m1/s1
Calculated Properties
ALogP:
7.379 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:
5
Fsp³:
0.6071 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004035
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.