SCS-C002778
spiculisporic acid G
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Qionghai
DOI:
10.1007/s10482-015-0462-y
· Antonie van Leeuwenhoek
Drug-likeness (Lipinski Ro5)
Molecular Weight
314.4 Da
Threshold ≤ 500
ALogP
2.99
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:
C16H26O6
Molecular Weight:
314.3780 Da
SMILES:
CCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1
InChIKey:
NYNKQFOZCVTCFV-WBMJQRKESA-N
InChI:
InChI=1S/C16H26O6/c1-2-3-4-5-6-7-8-9-12(14(18)19)16(15(20)21)11-10-13(17)22-16/h12H,2-11H2,1H3,(H,18,19)(H,20,21)/t12-,16+/m1/s1
Calculated Properties
ALogP:
2.988 lipophilicity
TPSA:
100.90 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
11
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002778
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.