SCS-C003023

pleosporallin A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Drimane sesquiterpenoids

Chemical Structure

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Source Information

unidentified order Pleosporales (NA)

Original source name: Unknown sp.|unidentified species of Order Pleosporales

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus NA Species NA

Hainan Island

DOI: 10.1016/j.tetlet.2015.09.079 · Tetrahedron Letters

Unknown sp. (NA)

Original source name: Unknown sp.|unidentified species of Order Pleosporales

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown Species NA

Hainan Island

DOI: 10.1016/j.tetlet.2015.09.079 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

378.5 Da

Threshold ≤ 500

ALogP

1.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O5

Molecular Weight:

378.5090 Da

SMILES:

CC1=CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(CO)=C[C@H]2O

InChIKey:

                        ADIALAZTBGIRSN-ZVEIARRPSA-N
                        
                    

InChI:

InChI=1S/C22H34O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h5,9,15-19,23-26H,4,6-8,10-12H2,1-3H3/t15-,16-,17+,18+,19+,20+,21+,22-/m0/s1

Calculated Properties

ALogP:

1.939 lipophilicity

TPSA:

93.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003023

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26169

Biological Activity Data

No bioactivity data available for this compound.

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