SCS-C000711

asperteretal G1

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Aspergillus terreus Y10 (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus terreus

Hainan Island

DOI: 10.3390/md16110428 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

398.4 Da

Threshold ≤ 500

ALogP

3.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H26O6

Molecular Weight:

398.4000 Da

SMILES:

COC(=O)[C@H](c1ccc(O)cc1)[C@@H](Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O

InChIKey:

                        PQVPYQLEBUZLDC-TZIWHRDSSA-N
                        
                    

InChI:

InChI=1S/C23H26O6/c1-14(2)4-6-17-12-15(5-11-20(17)25)13-19(22(26)27)21(23(28)29-3)16-7-9-18(24)10-8-16/h4-5,7-12,19,21,24-25H,6,13H2,1-3H3,(H,26,27)/t19-,21-/m1/s1

Calculated Properties

ALogP:

3.807 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3043 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000711

NPClassifier Pathway:

Shikimates and Phenylpropanoids

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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