SCS-C008307
prealnumycin B
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 sundarbansensis
(NA)
South China Sea
DOI:
10.1021/acs.jnatprod.3c00202
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.3 Da
Threshold ≤ 500
ALogP
3.63
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H20O4
Molecular Weight:
288.3430 Da
SMILES:
CCC[C@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)CC[C@@H]3O
InChIKey:
WRHFJZRFERMTCV-GXTWGEPZSA-N
InChI:
InChI=1S/C17H20O4/c1-3-4-14-15-10(7-9(2)21-14)8-11-12(18)5-6-13(19)16(11)17(15)20/h7-8,12,14,18,20H,3-6H2,1-2H3/t12-,14+/m0/s1
Calculated Properties
ALogP:
3.634 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
3
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4706 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008307
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.