SCS-C007916

(+)-mitorubrinol

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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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

398.4 Da

Threshold ≤ 500

ALogP

1.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H18O8

Molecular Weight:

398.3670 Da

SMILES:

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

InChIKey:

                        NXJNWGPNUAVXHT-SHTLVRLNSA-N
                        
                    

InChI:

InChI=1S/C21H18O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-10,22-24H,5H2,1-2H3/b4-3+/t21-/m0/s1

Calculated Properties

ALogP:

1.746 lipophilicity

TPSA:

130.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.1905 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007916

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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