SCS-C002776

spiculisporic acid D

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Carbocyclic fatty acids

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Qionghai

DOI: 10.3390/molecules171113175 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

342.4 Da

Threshold ≤ 500

ALogP

3.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H30O6

Molecular Weight:

342.4320 Da

SMILES:

CCCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1

InChIKey:

                        BPDQGQLTDAEJHP-KDOFPFPSSA-N
                        
                    

InChI:

InChI=1S/C18H30O6/c1-2-3-4-5-6-7-8-9-10-11-14(16(20)21)18(17(22)23)13-12-15(19)24-18/h14H,2-13H2,1H3,(H,20,21)(H,22,23)/t14-,18+/m1/s1

Calculated Properties

ALogP:

3.768 lipophilicity

TPSA:

100.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002776

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Carbocyclic fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22058

Biological Activity Data

No bioactivity data available for this compound.

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