SCS-C007731

tricycloalternarene C

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.

Download: SDF SMILES

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

362.5 Da

Threshold ≤ 500

ALogP

3.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O5

Molecular Weight:

362.4660 Da

SMILES:

CC(CCC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3)C(=O)O

InChIKey:

                        ODMZDQKUHYGKKN-KOKULKRSSA-N
                        
                    

InChI:

InChI=1S/C21H30O5/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/h9,12-13,16-17,22H,4-8,10-11H2,1-3H3,(H,24,25)/t12-,13?,16+,17-,21-/m1/s1

Calculated Properties

ALogP:

3.617 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007731

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Prenyl quinone meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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

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