SCS-C006171
heterocornol N
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic polyketides
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
Pestalotiopsis heterocornis XWS03F09
(sponge)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
Pestalotiopsis heterocornis
South China Sea
DOI:
10.3390/molecules24142655
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
1.44
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H18O4
Molecular Weight:
250.2940 Da
SMILES:
C[C@H](O)C1([C@@H](C)O)C=Cc2cccc(O)c2CO1
InChIKey:
UEEVQJXLTKWXMX-XFLKPENQSA-N
InChI:
InChI=1S/C14H18O4/c1-9(15)14(10(2)16)7-6-11-4-3-5-13(17)12(11)8-18-14/h3-7,9-10,15-17H,8H2,1-2H3/t9-,10+,14?
Calculated Properties
ALogP:
1.436 lipophilicity
TPSA:
69.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006171
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Simple aromatic polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | IC50 | four human cancer cell lines | > 100.0 μM | 10.3390/molecules24142655 Molecules |