SCS-C001579

Tenellone B

Pathway: Terpenoids Superclass: Meroterpenoids Class: Miscellaneous meroterpenoids

Chemical Structure

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Source Information

Phomopsis lithocarpus FS508 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species Phomopsis lithocarpus

South China Sea

DOI: 10.1039/d0ob01674h · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.5 Da

Threshold ≤ 500

ALogP

4.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H28O6

Molecular Weight:

424.5000 Da

SMILES:

CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc2c1OC(C(C)(C)O)CO2

InChIKey:

                        DYNXQZCWMXLZCW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C25H28O6/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)23(28)17-10-15(3)11-20-24(17)31-21(13-30-20)25(4,5)29/h6,8-12,21,27,29H,7,13H2,1-5H3

Calculated Properties

ALogP:

4.163 lipophilicity

TPSA:

93.06 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-C001579

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

Biological Activity Data

No bioactivity data available for this compound.

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