SCS-C006044
WS-5995 C
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthoquinones
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. 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
354.3 Da
Threshold ≤ 500
ALogP
2.60
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H14O7
Molecular Weight:
354.3140 Da
SMILES:
COc1cc(C)cc(C(=O)O)c1C1=C(O)c2cccc(O)c2C(=O)C1=O
InChIKey:
CPRXVUOMCYXPHA-UHFFFAOYSA-N
InChI:
InChI=1S/C19H14O7/c1-8-6-10(19(24)25)14(12(7-8)26-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)23/h3-7,20-21H,1-2H3,(H,24,25)
Calculated Properties
ALogP:
2.599 lipophilicity
TPSA:
121.13 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1053 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006044
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.