SCS-C001370
Neoabyssomicin B
Pathway: Polyketides
Superclass: Macrolides
Class: Spirotetronate macrolides
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 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
362.4 Da
Threshold ≤ 500
ALogP
1.19
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H22O7
Molecular Weight:
362.4000 Da
SMILES:
C[C@H]1CCC(=O)C2=C3O[C@@]4(C)[C@@H](C)C[C@]3(OC2=O)[C@@H](/C=C/C(=O)O1)[C@@H]4O
InChIKey:
AYFGLFCHCAUWKV-NFUGBNBJSA-N
InChI:
InChI=1S/C19H22O7/c1-9-8-19-11-5-7-13(21)24-10(2)4-6-12(20)14(17(23)26-19)16(19)25-18(9,3)15(11)22/h5,7,9-11,15,22H,4,6,8H2,1-3H3/b7-5+/t9-,10-,11-,15-,18-,19-/m0/s1
Calculated Properties
ALogP:
1.193 lipophilicity
TPSA:
99.13 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
0
Ring Count:
5
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6316 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001370
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Spirotetronate macrolides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.