SCS-C007726
tricycloalternarene H
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Prenyl quinone meroterpenoids
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
Alternaria alstroemeriae
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
Alternaria alstroemeriae
South China Sea
DOI:
10.1002/cbdv.202501369
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
360.4 Da
Threshold ≤ 500
ALogP
3.54
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:
C21H28O5
Molecular Weight:
360.4500 Da
SMILES:
C/C(=C/CC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3)C(=O)O
InChIKey:
YHNVJMCINAHYRP-HWSMTKABSA-N
InChI:
InChI=1S/C21H28O5/c1-12(5-4-6-13(2)20(24)25)14-9-10-21(3)16(14)11-15-18(26-21)8-7-17(22)19(15)23/h6,9,12,16-17,22H,4-5,7-8,10-11H2,1-3H3,(H,24,25)/b13-6-/t12-,16+,17-,21-/m1/s1
Calculated Properties
ALogP:
3.537 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6190 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007726
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Prenyl quinone meroterpenoids
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 | Klebsiella pneumoniae, methicillin-resistant Staphylococcus aureus | 22.2–100.0 μM | 10.1002/cbdv.202501369 Chemistry & Biodiversity |
| Antibacterial | MIC | Klebsiella pneumoniae | 22.2 μM | 10.1002/cbdv.202501369 Chemistry & Biodiversity |