SCS-C004052

aspergillusene C

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Shikimic acids and derivatives | Simple phenolic acids

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Aspergillus sydowii (coral-derived fungus)

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

Xisha Islands

DOI: 10.1038/ja.2014.39 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.3 Da

Threshold ≤ 500

ALogP

2.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O4

Molecular Weight:

264.3210 Da

SMILES:

C/C(=C\CC(O)C(C)C)c1ccc(C(=O)O)cc1O

InChIKey:

                        BEIIQDAJVMUPKL-ONNFQVAWSA-N
                        
                    

InChI:

InChI=1S/C15H20O4/c1-9(2)13(16)7-4-10(3)12-6-5-11(15(18)19)8-14(12)17/h4-6,8-9,13,16-17H,7H2,1-3H3,(H,18,19)/b10-4+

Calculated Properties

ALogP:

2.901 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004052

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Shikimic acids and derivatives Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24598

Biological Activity Data

No bioactivity data available for this compound.

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