SCS-C001578
Lithocaldehyde B
Pathway: Terpenoids
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
Phomopsis lithocarpus FS508
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
Phomopsis lithocarpus
South China Sea
DOI:
10.1039/d0ob01674h
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
408.5 Da
Threshold ≤ 500
ALogP
4.02
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H28O5
Molecular Weight:
408.5000 Da
SMILES:
Cc1cc2c(c3c1C(C)(C)[C@H]1Cc4ccc(O)c(C=O)c4[C@@H]31)O[C@H](C(C)(C)O)CO2
InChIKey:
NMTGECQOKDXWRX-QSFXBCCZSA-N
InChI:
InChI=1S/C25H28O5/c1-12-8-17-23(30-18(11-29-17)25(4,5)28)21-20-15(24(2,3)22(12)21)9-13-6-7-16(27)14(10-26)19(13)20/h6-8,10,15,18,20,27-28H,9,11H2,1-5H3/t15-,18-,20-/m0/s1
Calculated Properties
ALogP:
4.019 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
5
(2 aromatic)
Chiral Centers:
3
Fsp³:
0.4800 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001578
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antibacterial | MIC | MIC | 50.0 μM | 10.1039/d0ob01674h Organic & Biomolecular Chemistry |
| Antifungal | MIC | MIC | 25.0 μM | 10.1039/d0ob01674h Organic & Biomolecular Chemistry |