SCS-C000279

asperchalasin F

Chemical Structure

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Source Information

Aspergillus elegans ZJ-2008010 (soft coral-derived fungus)

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

South China Sea

DOI: 10.1016/j.fitote.2018.11.010 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

433.5 Da

Threshold ≤ 500

ALogP

3.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H31NO4

Molecular Weight:

433.5000 Da

SMILES:

CC1=CC(=O)O[C@@H]1[C@@H](C)CC=CC1=C2C(=O)N[C@@H](Cc3ccccc3)[C@@H]2[C@H](C)[C@@H](C)C1=O

InChIKey:

                        RXAJKSACXWCNBY-SEFXABJTSA-N
                        
                    

InChI:

InChI=1S/C27H31NO4/c1-15(26-16(2)13-22(29)32-26)9-8-12-20-24-23(17(3)18(4)25(20)30)21(28-27(24)31)14-19-10-6-5-7-11-19/h5-8,10-13,15,17-18,21,23,26H,9,14H2,1-4H3,(H,28,31)/t15-,17+,18+,21-,23-,26+/m0/s1

Calculated Properties

ALogP:

3.949 lipophilicity

TPSA:

72.47 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000279

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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