SCS-C007914

(+)-mitorubrinic acid

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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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

412.4 Da

Threshold ≤ 500

ALogP

1.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H16O9

Molecular Weight:

412.3500 Da

SMILES:

Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O

InChIKey:

                        ZJIWQCFXEQSFGR-SHTLVRLNSA-N
                        
                    

InChI:

InChI=1S/C21H16O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-9,22-23H,1-2H3,(H,25,26)/b4-3+/t21-/m0/s1

Calculated Properties

ALogP:

1.839 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-C007914

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.

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