SCS-C001184

altenusin derivative

Pathway: Polyketides

Chemical Structure

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Source Information

Alternaria sp. SK6YW3L (mangrove endophytic fungus)

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

Weizhou Island

DOI: 10.1039/c6ra16214b · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

278.3 Da

Threshold ≤ 500

ALogP

0.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14O6

Molecular Weight:

278.2600 Da

SMILES:

COc1cc(O)c2c(c1)[C@@]1(OC2=O)C(C)=C[C@H](O)[C@H]1O

InChIKey:

                        KBGHOHCYDKSAQF-SUHUHFCYSA-N
                        
                    

InChI:

InChI=1S/C14H14O6/c1-6-3-10(16)12(17)14(6)8-4-7(19-2)5-9(15)11(8)13(18)20-14/h3-5,10,12,15-17H,1-2H3/t10-,12+,14-/m0/s1

Calculated Properties

ALogP:

0.448 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001184

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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