SCS-C005475
24-hydroxylergosta-4,6,8(14),22-tetraen-3-one
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | Ergostane steroids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus clavatus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus clavatus
Leizhou Peninsula
DOI:
10.3390/md15080259
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
408.6 Da
Threshold ≤ 500
ALogP
6.57
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H40O2
Molecular Weight:
408.6260 Da
SMILES:
CC(C)C(C)(O)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey:
VCRVBLLMTMHOEY-GDHVJXSISA-N
InChI:
InChI=1S/C28H40O2/c1-18(2)28(6,30)16-11-19(3)23-9-10-24-22-8-7-20-17-21(29)12-14-26(20,4)25(22)13-15-27(23,24)5/h7-8,11,16-19,23,25,30H,9-10,12-15H2,1-6H3/b16-11+/t19-,23-,25+,26+,27-,28?/m1/s1
Calculated Properties
ALogP:
6.574 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6786 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005475
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.