SCS-C005566
4-dehydro-4a-dechloronapyradiomycin A1
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
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
Beibu Gulf
DOI:
10.3390/md11062113
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
445.0 Da
Threshold ≤ 500
ALogP
5.64
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H29ClO5
Molecular Weight:
444.9550 Da
SMILES:
CC(C)=CCC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O
InChIKey:
KHMPPAOMVRXPHR-DCRMPLLGSA-N
InChI:
InChI=1S/C25H29ClO5/c1-14(2)7-6-8-15(3)9-10-25-18(13-20(26)24(4,5)31-25)22(29)21-17(23(25)30)11-16(27)12-19(21)28/h7,9,11-13,20,27-28H,6,8,10H2,1-5H3/b15-9+/t20-,25-/m1/s1
Calculated Properties
ALogP:
5.641 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:
2
Fsp³:
0.4400 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005566
NPClassifier Pathway:
Polyketides
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.