SCS-C007174

aspergillusene D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane sesquiterpenoids

Chemical Structure

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Source Information

Aspergillus sydowii (coral-derived fungus)

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

South China Sea

DOI: 10.1016/j.fitote.2019.03.031 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

3.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O3

Molecular Weight:

250.3380 Da

SMILES:

CC(C)CCC[C@](C)(O)c1ccc(C(=O)O)cc1

InChIKey:

                        PKDSUBSWQHHJNL-HNNXBMFYSA-N
                        
                    

InChI:

InChI=1S/C15H22O3/c1-11(2)5-4-10-15(3,18)13-8-6-12(7-9-13)14(16)17/h6-9,11,18H,4-5,10H2,1-3H3,(H,16,17)/t15-/m0/s1

Calculated Properties

ALogP:

3.419 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007174

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	inhibition	—	none of compounds showed antibacterial and cytotoxic activities	10.1016/j.fitote.2019.03.031 Fitoterapia
Antibacterial	inhibition	—	none of compounds showed antibacterial and cytotoxic activities	10.1016/j.fitote.2019.03.031 Fitoterapia

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