SCS-C007681

wasabidienone E

Pathway: Polyketides Superclass: Cyclic polyketides Class: Simple cyclic polyketides

Chemical Structure

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Source Information

Penicillium sp. SCSIO sof101 (soft coral-derived fungus)

Original source name: Penicillium sp. sof101

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium sp. SCSIO SOF101

South China Sea · 2448 m | 2248 m

DOI: 10.1002/cbdv.202402685 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

311.4 Da

Threshold ≤ 500

ALogP

1.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H25NO5

Molecular Weight:

311.3780 Da

SMILES:

CC[C@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)C=C1NCCO

InChIKey:

                        UTRDVXSMNWAJLY-QFYYESIMSA-N
                        
                    

InChI:

InChI=1S/C16H25NO5/c1-6-10(2)15(20)22-16(4)13(17-7-8-18)9-12(21-5)11(3)14(16)19/h9-10,17-18H,6-8H2,1-5H3/t10-,16-/m0/s1

Calculated Properties

ALogP:

1.303 lipophilicity

TPSA:

84.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007681

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Simple cyclic polyketides

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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