SCS-C005492

botryorhodine I

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

330.3 Da

Threshold ≤ 500

ALogP

3.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18O6

Molecular Weight:

330.3360 Da

SMILES:

COCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O

InChIKey:

                        DRJYIIBSTODYSV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H18O6/c1-8-5-13(20)11(7-22-4)17-14(8)18(21)24-16-10(3)12(19)6-9(2)15(16)23-17/h5-6,19-20H,7H2,1-4H3

Calculated Properties

ALogP:

3.494 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005492

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: CMNPD30730

Biological Activity Data

No bioactivity data available for this compound.

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