SCS-C007641

helvafuranone

Pathway: Shikimates and Phenylpropanoids Superclass: Diazotetronic acids and derivatives Class: Pulvinones Glycoside

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

South China Sea

DOI: 10.1002/cbdv.202401544 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

298.3 Da

Threshold ≤ 500

ALogP

1.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O5

Molecular Weight:

298.2940 Da

SMILES:

O=C1OC(O)C(Cc2ccc(O)cc2)=C1c1ccc(O)cc1

InChIKey:

                        HTBJOHIZKBERMN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O5/c18-12-5-1-10(2-6-12)9-14-15(17(21)22-16(14)20)11-3-7-13(19)8-4-11/h1-8,16,18-20H,9H2

Calculated Properties

ALogP:

1.969 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1176 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007641

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Diazotetronic acids and derivatives

NPClassifier Class:

Pulvinones

Glycoside:

Yes

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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