SCS-C001369
Neoabyssomicin A
Pathway: Polyketides
Superclass: Macrolides
Class: Macrolide lactones
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
Streptomyces koyangensis SCSIO 5802
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces koyangensis
South China Sea
DOI:
10.1186/s12934-018-0875-1
· Microbial Cell Factories
Drug-likeness (Lipinski Ro5)
Molecular Weight
380.4 Da
Threshold ≤ 500
ALogP
1.16
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H24O8
Molecular Weight:
380.4000 Da
SMILES:
C[C@H]1CC/C(O)=C2/C(=O)O[C@]34C[C@H](C)[C@](C)(OC3=O)[C@@H](O)[C@@H]4[C@@H]2CC(=O)O1
InChIKey:
KTFPIEWHUIWACW-DRHDXGCRSA-N
InChI:
InChI=1S/C19H24O8/c1-8-7-19-14(15(22)18(8,3)27-17(19)24)10-6-12(21)25-9(2)4-5-11(20)13(10)16(23)26-19/h8-10,14-15,20,22H,4-7H2,1-3H3/b13-11-/t8-,9-,10+,14-,15-,18-,19-/m0/s1
Calculated Properties
ALogP:
1.158 lipophilicity
TPSA:
119.36 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
8
Rotatable Bonds:
0
Ring Count:
5
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7368 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001369
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Macrolide lactones
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 |
|---|---|---|---|---|
| Antiviral | — | human lymphocyte | — Structured numeric value is not available in this record; see the primary reference. | 10.1186/s12934-018-0875-1 Microbial Cell Factories |