SCS-C005561

porric acid E

Pathway: Polyketides Superclass: Aromatic polyketides Class: Usnic acid and derivatives

Chemical Structure

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Download: SDF SMILES

Source Information

unidentified phylum Ascomycota (NA)

Original source name: Unknown sp. SCSIO F46|unidentified species of Phylum Ascomycota

Kingdom Fungi Phylum Ascomycota Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.3389/fchem.2018.00536 · Frontiers in Chemistry

Unknown sp. SCSIO F46 (NA)

Original source name: Unknown sp. SCSIO F46|unidentified species of Phylum Ascomycota

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown Species NA

South China Sea

DOI: 10.3389/fchem.2018.00536 · Frontiers in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

274.2 Da

Threshold ≤ 500

ALogP

2.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H10O6

Molecular Weight:

274.2280 Da

SMILES:

Cc1cc(O)c(O)c2oc3c(C(=O)O)cc(O)cc3c12

InChIKey:

                        XPHIUNMWXHJEQF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H10O6/c1-5-2-9(16)11(17)13-10(5)7-3-6(15)4-8(14(18)19)12(7)20-13/h2-4,15-17H,1H3,(H,18,19)

Calculated Properties

ALogP:

2.709 lipophilicity

TPSA:

111.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005561

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Usnic acid and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30524

Biological Activity Data

No bioactivity data available for this compound.

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