SCS-C002777

spiculisporic acid F

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: 10.1007/s10482-015-0462-y · Antonie van Leeuwenhoek

Drug-likeness (Lipinski Ro5)

Molecular Weight

340.4 Da

Threshold ≤ 500

ALogP

3.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H28O6

Molecular Weight:

340.4160 Da

SMILES:

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

InChIKey:

                        ZKFSQPMUJFDTGN-KDOFPFPSSA-N
                        
                    

InChI:

InChI=1S/C18H28O6/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/h2,14H,1,3-13H2,(H,20,21)(H,22,23)/t14-,18+/m1/s1

Calculated Properties

ALogP:

3.545 lipophilicity

TPSA:

100.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002777

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 CMNPD: CMNPD25916

Biological Activity Data

No bioactivity data available for this compound.

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