SCS-C006135

dihydrocitrinin

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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Source Information

Peniophora sp. SCSIO 41203 (NA)

Original source name: Peniophora sp. | Peniophora sp. SCSIO41203

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Russulales Family Peniophoraceae Genus Peniophora Species Peniophora sp.

South China Sea

DOI: 10.3390/md22050218 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.3 Da

Threshold ≤ 500

ALogP

2.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O5

Molecular Weight:

252.2660 Da

SMILES:

Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2

InChIKey:

                        OHTHCLNOXXLROK-IYSWYEEDSA-N
                        
                    

InChI:

InChI=1S/C13H16O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h5,7,14-15H,4H2,1-3H3,(H,16,17)/t5-,7-/m1/s1

Calculated Properties

ALogP:

2.127 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006135

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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