SCS-C000544

penicildione A

Pathway: Terpenoids Superclass: Steroids

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: 10.1016/s1875-5364(20)30030-3 · Chinese Journal of Natural Medicines

Drug-likeness (Lipinski Ro5)

Molecular Weight

314.4 Da

Threshold ≤ 500

ALogP

3.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26O3

Molecular Weight:

314.4000 Da

SMILES:

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)C1=O

InChIKey:

                        TVYYXYDIDNZNPW-OIWVYXPTSA-N
                        
                    

InChI:

InChI=1S/C20H26O3/c1-11-8-15-14-5-4-12-9-13(21)6-7-19(12,3)20(14)16(23-20)10-18(15,2)17(11)22/h9,11,14-16H,4-8,10H2,1-3H3/t11-,14+,15+,16+,18+,19+,20-/m1/s1

Calculated Properties

ALogP:

3.465 lipophilicity

TPSA:

46.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000544

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

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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