SCS-C001058
(4S,6S)-6-[(10R)-7,10-dihydroxy-5,7-dimethylundecyl]-4-hydroxyoxan-2-one
Pathway: Polyketides
Chemical Structure
![Structure of (4S,6S)-6-[(10R)-7,10-dihydroxy-5,7-dimethylundecyl]-4-hydroxyoxan-2-one](/scsmarinenp/static/images/structures/SCS-C001058.png)
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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
Penicillium chrysogenum
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium chrysogenum
Weizhou Island
· 20°54′N, 109°06′E
DOI:
10.3390/md9010059
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
330.5 Da
Threshold ≤ 500
ALogP
2.55
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H34O5
Molecular Weight:
330.5000 Da
SMILES:
CC(CCCC[C@H]1C[C@H](O)CC(=O)O1)CC(C)(O)CC[C@@H](C)O
InChIKey:
VOOPCCURDRUEPN-PLQZLIEUSA-N
InChI:
InChI=1S/C18H34O5/c1-13(12-18(3,22)9-8-14(2)19)6-4-5-7-16-10-15(20)11-17(21)23-16/h13-16,19-20,22H,4-12H2,1-3H3/t13?,14-,15+,16+,18?/m1/s1
Calculated Properties
ALogP:
2.551 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
10
Ring Count:
1
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.9444 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001058
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
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.