SCS-C005393

atranone O

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Stachybotrys chartarum (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Stachybotrys Species Stachybotrys chartarum

Zhanjiang

DOI: 10.1016/j.tet.2017.11.006 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

478.6 Da

Threshold ≤ 500

ALogP

3.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H38O8

Molecular Weight:

478.5800 Da

SMILES:

COC(=O)C[C@@H]1C(=O)[C@H](C)CC[C@@]2(C)OC(=O)C(OC)=C(C(C)C)[C@@H]2C/C=C(/C)[C@H]1OC(C)=O

InChIKey:

                        AGENWZPQZJGIGC-MDNHDUGKSA-N
                        
                    

InChI:

InChI=1S/C26H38O8/c1-14(2)21-19-10-9-16(4)23(33-17(5)27)18(13-20(28)31-7)22(29)15(3)11-12-26(19,6)34-25(30)24(21)32-8/h9,14-15,18-19,23H,10-13H2,1-8H3/b16-9-/t15-,18-,19+,23-,26-/m1/s1

Calculated Properties

ALogP:

3.921 lipophilicity

TPSA:

105.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6923 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005393

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29032

Biological Activity Data

No bioactivity data available for this compound.

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