SCS-C002156

(S)-(-)-sydowic acid

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane sesquiterpenoids

Chemical Structure

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Source Information

Aspergillus sp. XS-2009-0066 (coral-derived fungus)

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

Xisha Islands

2015.

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.0 Da

Threshold ≤ 500

ALogP

3.28

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:

264.0000 Da

SMILES:

CC1(C)CCC[C@@](C)(c2ccc(C(=O)O)cc2O)O1

InChIKey:

                        PPKSRWBBMMEDGG-HNNXBMFYSA-N
                        
                    

InChI:

InChI=1S/C15H20O4/c1-14(2)7-4-8-15(3,19-14)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16H,4,7-8H2,1-3H3,(H,17,18)/t15-/m0/s1

Calculated Properties

ALogP:

3.285 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002156

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
Antibacterial	MIC	Staphylococcus aureus	12.5 μg/mL	—

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