SCS-C001159
bamemacrolactin D
Pathway: Polyketides
Superclass: Macrolides
Class: Polyene macrolides
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
Bacillus siamensis
(marine-derived bacterium)
Kingdom
Bacillati
Phylum
Bacillota
Class
Bacilli
Order
Caryophanales
Family
Bacillaceae
Genus
Bacillus
Species
Bacillus siamensis
Beibu Gulf
DOI:
10.1021/acs.jafc.0c07415
· Journal of Agricultural and Food Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
418.5 Da
Threshold ≤ 500
ALogP
2.66
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H34O6
Molecular Weight:
418.5000 Da
SMILES:
C[C@@H]1CC[C@@H](O)/C=C/C=C/[C@H](O)C[C@@H](O)/C=C/C/C=C/[C@@H](O)C/C=C/C=C\C(=O)O1
InChIKey:
BLRBOLRIHLCDRI-VZWMDDQQSA-N
InChI:
InChI=1S/C24H34O6/c1-19-16-17-21(26)12-8-9-14-23(28)18-22(27)13-6-2-4-10-20(25)11-5-3-7-15-24(29)30-19/h3-10,12-15,19-23,25-28H,2,11,16-18H2,1H3/b5-3+,10-4+,12-8+,13-6+,14-9+,15-7-/t19-,20-,21+,22+,23+/m1/s1
Calculated Properties
ALogP:
2.663 lipophilicity
TPSA:
107.22 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
0
Ring Count:
1
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.4583 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001159
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Polyene macrolides
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 |
|---|---|---|---|---|
| Antifungal | — | sugarcane smut | — Structured numeric value is not available in this record; see the primary reference. | 10.1021/acs.jafc.0c07415 Journal of Agricultural and Food Chemistry |