SCS-C008310
phaeochromycin B
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthalenones
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 sundarbansensis
(NA)
South China Sea
DOI:
10.1021/acs.jnatprod.3c00202
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
330.3 Da
Threshold ≤ 500
ALogP
2.16
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:
C18H18O6
Molecular Weight:
330.3360 Da
SMILES:
CCCc1cc(O)c2c(c1-c1cc(O)cc(=O)o1)C[C@@H](O)CC2=O
InChIKey:
IJTJWRLJKDGQIG-SNVBAGLBSA-N
InChI:
InChI=1S/C18H18O6/c1-2-3-9-4-13(21)18-12(5-10(19)6-14(18)22)17(9)15-7-11(20)8-16(23)24-15/h4,7-8,10,19-21H,2-3,5-6H2,1H3/t10-/m1/s1
Calculated Properties
ALogP:
2.160 lipophilicity
TPSA:
107.97 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008310
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthalenones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.