SCS-C005293

tenellone D

Pathway: Terpenoids Superclass: Meroterpenoids Class: Miscellaneous meroterpenoids

Chemical Structure

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Source Information

Diaporthe abdita (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species Diaporthe abdita

Zhuhai

DOI: 10.1021/acs.joc.8b01738 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

454.5 Da

Threshold ≤ 500

ALogP

4.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H30O7

Molecular Weight:

454.5190 Da

SMILES:

COC(=O)c1c(O)ccc(CC=C(C)C)c1C(=O)c1cc(C)cc2c1O[C@H](C(C)(C)O)CO2

InChIKey:

                        DBPKITXSGZVNJG-FQEVSTJZSA-N
                        
                    

InChI:

InChI=1S/C26H30O7/c1-14(2)7-8-16-9-10-18(27)22(25(29)31-6)21(16)23(28)17-11-15(3)12-19-24(17)33-20(13-32-19)26(4,5)30/h7,9-12,20,27,30H,8,13H2,1-6H3/t20-/m0/s1

Calculated Properties

ALogP:

4.138 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005293

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Miscellaneous meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30882

Biological Activity Data

No bioactivity data available for this compound.

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