SCS-C004878

vaccinol E

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Pestalotiopsis vaccinii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species Pestalotiopsis vaccinii

South China Sea

DOI: 10.1016/j.tet.2014.10.056 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.4 Da

Threshold ≤ 500

ALogP

2.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H24O5

Molecular Weight:

320.3850 Da

SMILES:

CC(C)=CCc1ccc(O)c2c1[C@@H](O)CC[C@H]([C@@H](C)O)OC2=O

InChIKey:

                        SCVLNOPFMYZVNT-OSAQELSMSA-N
                        
                    

InChI:

InChI=1S/C18H24O5/c1-10(2)4-5-12-6-7-14(21)17-16(12)13(20)8-9-15(11(3)19)23-18(17)22/h4,6-7,11,13,15,19-21H,5,8-9H2,1-3H3/t11-,13+,15-/m1/s1

Calculated Properties

ALogP:

2.634 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004878

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24872

Biological Activity Data

No bioactivity data available for this compound.

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