SCS-C008129

decarboxydihydrocitrinin

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Penicillium sp. SCSIO 41429 (soft coral-derived fungus)

Original source name: Penicillium sp. SCSIO 41429 | Penicillium sp.

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

South China Sea · 21.235° N, 110.451° E

DOI: 10.3390/md22090393 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.3 Da

Threshold ≤ 500

ALogP

2.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O3

Molecular Weight:

208.2570 Da

SMILES:

Cc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)OC2

InChIKey:

                        NHADDZMCASKINP-HTRCEHHLSA-N
                        
                    

InChI:

InChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3/t6-,8-/m1/s1

Calculated Properties

ALogP:

2.428 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008129

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antioxidant	DPPH radical scavenging	DPPH	48.13 μM	10.3390/md22090393 Marine Drugs

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