SCS-C005545
cladosporisteroid A
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
Cladosporium sp.
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
South China Sea
DOI:
10.1016/j.steroids.2017.12.001
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
460.7 Da
Threshold ≤ 500
ALogP
3.79
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C28H44O5
Molecular Weight:
460.6550 Da
SMILES:
C[C@@H]([C@@H](O)[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey:
SZOUQAKVOGMLFN-AAZRRUSXSA-N
InChI:
InChI=1S/C28H44O5/c1-16(25(2,3)32)23(30)24(31)28(6,33)22-10-9-20-19-8-7-17-15-18(29)11-13-26(17,4)21(19)12-14-27(20,22)5/h7-8,15-16,19-24,30-33H,9-14H2,1-6H3/t16-,19-,20-,21-,22-,23+,24+,26-,27-,28+/m0/s1
Calculated Properties
ALogP:
3.790 lipophilicity
TPSA:
97.99 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.8214 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005545
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.