SCS-C007906

(+)-5-chloromitorubrinic acid

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

Structure of (+)-5-chloromitorubrinic acid

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Talaromyces minioluteus CS-113 (NA)

Original source name: Talaromyces minioluteus CS-113 | T. minioluteus

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces minioluteus

South China Sea · deep-sea

DOI: 10.1039/d3ob00058c · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

446.8 Da

Threshold ≤ 500

ALogP

2.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H15ClO9

Molecular Weight:

446.7950 Da

SMILES:

Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C2=COC(/C=C/C(=O)O)=CC2=C(Cl)C1=O

InChIKey:

                        QHFKJNBJGOJZHX-YEFOHOTDSA-N
                        
                    

InChI:

InChI=1S/C21H15ClO9/c1-9-5-10(23)6-14(24)16(9)20(29)31-21(2)18(27)13-8-30-11(3-4-15(25)26)7-12(13)17(22)19(21)28/h3-8,23-24H,1-2H3,(H,25,26)/b4-3+/t21-/m1/s1

Calculated Properties

ALogP:

2.405 lipophilicity

TPSA:

147.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.1429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007906

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

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.

Back to Compounds