SCS-C007730

tricycloalternarene B

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

390.5 Da

Threshold ≤ 500

ALogP

4.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H34O5

Molecular Weight:

390.5200 Da

SMILES:

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

InChIKey:

                        MAEVXWFGXDQDNK-AGPMQPBVSA-N
                        
                    

InChI:

InChI=1S/C23H34O5/c1-14(13-27-16(3)24)6-5-7-15(2)17-10-11-23(4)19(17)12-18-21(28-23)9-8-20(25)22(18)26/h10,14-15,19-20,25H,5-9,11-13H2,1-4H3/t14?,15-,19+,20-,23-/m1/s1

Calculated Properties

ALogP:

4.095 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7391 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007730

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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