SCS-C006479
neoantimycin F
Pathway: Amino acids and Peptides | Polyketides
Superclass: Macrolides
Class: Antimycins
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
Streptomyces sp.
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
South China Sea
· 1 m
DOI:
10.3390/md19110624
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
684.7 Da
Threshold ≤ 500
ALogP
2.68
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C35H44N2O12
Molecular Weight:
684.7390 Da
SMILES:
CC(C)C1OC(=O)C(NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC(=O)[C@H](C(C)C)OC(=O)C(C)(C)[C@H](O)C(Cc2ccccc2)OC1=O
InChIKey:
SVFSHXNTOKYNKD-PZPNPGIPSA-N
InChI:
InChI=1S/C35H44N2O12/c1-18(2)27-33(44)47-24(16-21-12-9-8-10-13-21)29(40)35(6,7)34(45)49-28(19(3)4)32(43)46-20(5)25(31(42)48-27)37-30(41)22-14-11-15-23(26(22)39)36-17-38/h8-15,17-20,24-25,27-29,39-40H,16H2,1-7H3,(H,36,38)(H,37,41)/t20-,24?,25?,27?,28-,29+/m0/s1
Calculated Properties
ALogP:
2.681 lipophilicity
TPSA:
203.86 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
12
Rotatable Bonds:
8
Ring Count:
3
(2 aromatic)
Chiral Centers:
6
Fsp³:
0.4857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006479
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Antimycins
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 |
|---|---|---|---|---|
| Antitumor | inhibition rate | MCF7 human breast cancer cells (50 μM concentration) | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md19110624 Marine Drugs |