SCS-C003572

monocycloalternarene C

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

394.5 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:

C22H34O6

Molecular Weight:

394.5080 Da

SMILES:

CO[C@@H]1C[C@H](O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCCC(C)C(=O)O)C1=O

InChIKey:

                        XWHPUGPMFIXLGT-ABZLCCRESA-N
                        
                    

InChI:

InChI=1S/C22H34O6/c1-14(9-6-10-16(3)22(26)27)7-5-8-15(2)11-12-17-20(24)18(23)13-19(28-4)21(17)25/h7,11,16,18-19,23-24H,5-6,8-10,12-13H2,1-4H3,(H,26,27)/b14-7+,15-11+/t16?,18-,19+/m0/s1

Calculated Properties

ALogP:

4.101 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003572

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: CMNPD23330

Biological Activity Data

No bioactivity data available for this compound.

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