SCS-C005564
3-dechloro-3-bromonapyradiomycin A1
Pathway: Terpenoids
Superclass: Meroterpenoids
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 sp.
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Beibu Gulf
DOI:
10.3390/md11062113
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
525.9 Da
Threshold ≤ 500
ALogP
6.24
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C25H30BrClO5
Molecular Weight:
525.8670 Da
SMILES:
CC(C)=CCC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Br)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O
InChIKey:
RETCPPWIOCMJEO-NQSCOFRMSA-N
InChI:
InChI=1S/C25H30BrClO5/c1-14(2)7-6-8-15(3)9-10-25-21(30)17-11-16(28)12-18(29)20(17)22(31)24(25,27)13-19(26)23(4,5)32-25/h7,9,11-12,19,28-29H,6,8,10,13H2,1-5H3/b15-9+/t19-,24+,25+/m1/s1
Calculated Properties
ALogP:
6.238 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.5200 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005564
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.