SCS-C005507

botryorhodine J

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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Source Information

Setosphaeria sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Setosphaeria Species NA

South China Sea

DOI: 10.1021/acs.jnatprod.8b00345 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

372.4 Da

Threshold ≤ 500

ALogP

4.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H24O6

Molecular Weight:

372.4170 Da

SMILES:

CCCCOCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O

InChIKey:

                        PNEVDBWCRSYOTH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H24O6/c1-5-6-7-25-10-14-16(23)8-11(2)17-20(14)26-18-12(3)9-15(22)13(4)19(18)27-21(17)24/h8-9,22-23H,5-7,10H2,1-4H3

Calculated Properties

ALogP:

4.665 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3810 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005507

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30731

Biological Activity Data

No bioactivity data available for this compound.

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