SCS-C004724

7-O-methylkoninginin D

Pathway: Polyketides Superclass: Meroterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Trichoderma koningii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species Trichoderma koningii

South China Sea

DOI: 10.1021/np900642p · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

312.4 Da

Threshold ≤ 500

ALogP

2.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H28O5

Molecular Weight:

312.4060 Da

SMILES:

CCCCCC[C@H](O)[C@@H]1C[C@@H](OC)C2=C(O1)[C@H](O)CCC2=O

InChIKey:

                        KZJHCFVWRNCUKY-PMOUVXMZSA-N
                        
                    

InChI:

InChI=1S/C17H28O5/c1-3-4-5-6-7-11(18)14-10-15(21-2)16-12(19)8-9-13(20)17(16)22-14/h11,13-15,18,20H,3-10H2,1-2H3/t11-,13+,14-,15+/m0/s1

Calculated Properties

ALogP:

2.099 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8235 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004724

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19843

Biological Activity Data

No bioactivity data available for this compound.

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