SCS-C006046
WS-5995 E
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthoquinones
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. S1502
(bacterium)
Original source name: Streptomyces sp. S1502 | Streptomyces sp. S1502/Δstp1
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
South China Sea
DOI:
10.3390/md22050195
· Marine Drugs
Streptomyces sp. S1502/Δstp1
(bacterium)
Original source name: Streptomyces sp. S1502 | Streptomyces sp. S1502/Δstp1
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
South China Sea
DOI:
10.3390/md22050195
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
382.4 Da
Threshold ≤ 500
ALogP
3.08
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H18O7
Molecular Weight:
382.3680 Da
SMILES:
CCOC(=O)c1cc(C)cc(OC)c1C1=C(O)c2cccc(O)c2C(=O)C1=O
InChIKey:
PQHVQKFUCQSWQS-UHFFFAOYSA-N
InChI:
InChI=1S/C21H18O7/c1-4-28-21(26)12-8-10(2)9-14(27-3)16(12)17-18(23)11-6-5-7-13(22)15(11)19(24)20(17)25/h5-9,22-23H,4H2,1-3H3
Calculated Properties
ALogP:
3.078 lipophilicity
TPSA:
110.13 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1905 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006046
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthoquinones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.