SCS-C008403

Bacillosporin C

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Duclauxin and derivatives

Chemical Structure

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Download: SDF SMILES

Source Information

fungal sp. ZZF13 (NA)

Original source name: mangrove endophytic fungus ZZF13

Kingdom Fungi Phylum Ascomycota Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.13863/j.issn1001-4454.2009.09.036

Drug-likeness (Lipinski Ro5)

Molecular Weight

490.4 Da

Threshold ≤ 500

ALogP

2.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H18O10

Molecular Weight:

490.4200 Da

SMILES:

Cc1cc(O)c2c3c1C(=O)C[C@]1(O)Oc4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5)[C@]31COC2=O

InChIKey:

                        KHBPWHLZTSXJPH-UIOOFZCWSA-N
                        
                    

InChI:

InChI=1S/C26H18O10/c1-8-3-12(28)18-19-14(8)13(29)5-26(33)25(19,7-35-24(18)32)20-21(30)10-6-34-23(31)17-11(27)4-9(2)15(16(10)17)22(20)36-26/h3-4,27-28,30,33H,5-7H2,1-2H3/t25-,26-/m0/s1

Calculated Properties

ALogP:

2.368 lipophilicity

TPSA:

159.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (3 aromatic)

Chiral Centers:

Fsp³:

0.2692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008403

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Duclauxin and derivatives

Glycoside:

NPClassifier Status:

Classified

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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