SCS-C000895

penialidin C

Pathway: Polyketides Superclass: Chromanes

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41411 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Gaoqiao Mangrove · 21.573° N, 109.767° E

DOI: 10.3390/md21060327 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

290.2 Da

Threshold ≤ 500

ALogP

1.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H10O7

Molecular Weight:

290.2200 Da

SMILES:

CC1=Cc2oc3c(C(=O)O)c(O)c(O)cc3c(=O)c2CO1

InChIKey:

                        LNXRMENPHZVMHE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H10O7/c1-5-2-9-7(4-20-5)11(16)6-3-8(15)12(17)10(14(18)19)13(6)21-9/h2-3,15,17H,4H2,1H3,(H,18,19)

Calculated Properties

ALogP:

1.793 lipophilicity

TPSA:

117.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000895

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

N/A

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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