SCS-C005394

atranone P

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

404.5 Da

Threshold ≤ 500

ALogP

3.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H32O6

Molecular Weight:

404.5000 Da

SMILES:

COC1=C(C(C)C)[C@@H]2C/C=C(/C)[C@H]3OC(=O)C[C@@H]3C(=O)[C@H](C)CC[C@@]2(C)OC1=O

InChIKey:

                        LDNGIXCVOPOZFN-LWEBIHICSA-N
                        
                    

InChI:

InChI=1S/C23H32O6/c1-12(2)18-16-8-7-14(4)20-15(11-17(24)28-20)19(25)13(3)9-10-23(16,5)29-22(26)21(18)27-6/h7,12-13,15-16,20H,8-11H2,1-6H3/b14-7-/t13-,15-,16+,20-,23-/m1/s1

Calculated Properties

ALogP:

3.742 lipophilicity

TPSA:

78.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6957 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005394

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: CMNPD29033

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds