SCS-C002442
16-O-deacetylfusidic acid lactone
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Fusidane triterpenoids
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
Acremonium sp. SCSIO 41216
(sponge-associated fungus)
Original source name: Acremonium sp. SCSIO41216
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Bionectriaceae
Genus
Acremonium
Species
NA
Qilianyu
· 16°55′10.0″N, 112°20′5.5″E
Journal of Tropical Oceanography, 2020. DOI: 10.11978/2020103.
Drug-likeness (Lipinski Ro5)
Molecular Weight
456.7 Da
Threshold ≤ 500
ALogP
5.58
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H44O4
Molecular Weight:
456.7000 Da
SMILES:
CC(C)=CCCC1=C2[C@H](C[C@@]3(C)[C@H]2C[C@@H](O)[C@H]2[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]23C)OC1=O
InChIKey:
WESBIDUQKXCXGS-XEVGSQSQSA-N
InChI:
InChI=1S/C29H44O4/c1-16(2)8-7-9-18-24-20-14-22(31)25-27(4)12-11-21(30)17(3)19(27)10-13-28(25,5)29(20,6)15-23(24)33-26(18)32/h8,17,19-23,25,30-31H,7,9-15H2,1-6H3/t17-,19?,20-,21+,22+,23-,25-,27-,28-,29-/m0/s1
Calculated Properties
ALogP:
5.575 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
5
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.8276 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002442
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Fusidane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antibacterial | — | Staphylococcus aureus | — Structured numeric value is not available in this record; see the primary reference. | — |