SCS-C005290

tenellone C

Pathway: Terpenoids Superclass: Meroterpenoids Class: Miscellaneous meroterpenoids

Chemical Structure

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Source Information

Diaporthe sp. (NA)

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

Zhuhai

DOI: 10.1021/acs.orglett.7b02748 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

440.5 Da

Threshold ≤ 500

ALogP

4.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H28O7

Molecular Weight:

440.4920 Da

SMILES:

CC(C)=CCc1ccc(O)c(C(=O)O)c1C(=O)c1cc(C)cc2c1O[C@H](C(C)(C)O)CO2

InChIKey:

                        ZEKIVNGGENIILG-IBGZPJMESA-N
                        
                    

InChI:

InChI=1S/C25H28O7/c1-13(2)6-7-15-8-9-17(26)21(24(28)29)20(15)22(27)16-10-14(3)11-18-23(16)32-19(12-31-18)25(4,5)30/h6,8-11,19,26,30H,7,12H2,1-5H3,(H,28,29)/t19-/m0/s1

Calculated Properties

ALogP:

4.049 lipophilicity

TPSA:

113.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005290

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: CMNPD29172

Biological Activity Data

No bioactivity data available for this compound.

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