SCS-C003543

bicycloalternarene A

Pathway: Terpenoids Superclass: Meroterpenoids Class: Prenyl quinone meroterpenoids

Chemical Structure

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Source Information

Alternaria sp. (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

Sanya

DOI: 10.1021/np4005757 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

368.5 Da

Threshold ≤ 500

ALogP

1.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O6

Molecular Weight:

368.4700 Da

SMILES:

CC(C)=CCC[C@](C)(O)[C@H](O)CC[C@H](O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1

InChIKey:

                        DMXRRCHOGLZXKN-HOXSDCPRSA-N
                        
                    

InChI:

InChI=1S/C20H32O6/c1-12(2)5-4-10-20(3,25)18(23)9-7-14(21)17-11-13-16(26-17)8-6-15(22)19(13)24/h5,14-15,17-18,21-23,25H,4,6-11H2,1-3H3/t14-,15+,17-,18+,20-/m0/s1

Calculated Properties

ALogP:

1.753 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003543

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 CMNPD: CMNPD23320

Biological Activity Data

No bioactivity data available for this compound.

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