SCS-C003707

monocycloalternarene A

Pathway: Terpenoids Superclass: Meroterpenoids Class: Merosesquiterpenoids

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

378.5 Da

Threshold ≤ 500

ALogP

4.23

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O5

Molecular Weight:

378.5090 Da

SMILES:

COc1ccc(O)c(C/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)c1O

InChIKey:

                        NSCCERMMAMCXJP-ZIJICOGKSA-N
                        
                    

InChI:

InChI=1S/C22H34O5/c1-15(7-6-8-16(2)10-14-20(24)22(3,4)26)9-11-17-18(23)12-13-19(27-5)21(17)25/h8-9,12-13,20,23-26H,6-7,10-11,14H2,1-5H3/b15-9+,16-8+/t20-/m1/s1

Calculated Properties

ALogP:

4.234 lipophilicity

TPSA:

90.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003707

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Merosesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23328

Biological Activity Data

No bioactivity data available for this compound.

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