SCS-C003231

pleosporallin C

Pathway: Terpenoids Superclass: Diterpenoids

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

362.5 Da

Threshold ≤ 500

ALogP

2.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O4

Molecular Weight:

362.5100 Da

SMILES:

C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(CO)=C[C@H]2O

InChIKey:

                        ADNDJUNGYDVSFK-VDUSHUSESA-N
                        
                    

InChI:

InChI=1S/C22H34O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h10,15-19,23-25H,1,5-9,11-12H2,2-4H3/t15-,16-,17+,18+,19+,21+,22-/m0/s1

Calculated Properties

ALogP:

2.967 lipophilicity

TPSA:

73.22 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-C003231

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26170

Biological Activity Data

No bioactivity data available for this compound.

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