SCS-C005337

stachybonoid C

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids

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: 10.1039/c7ra09859f · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

388.5 Da

Threshold ≤ 500

ALogP

4.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H32O5

Molecular Weight:

388.5000 Da

SMILES:

C/C(=C/CC[C@@]1(C)C=Cc2c(O)cc(C)c(C=O)c2O1)CC[C@@H](O)C(C)(C)O

InChIKey:

                        CUBOHSIABUSNJM-ALANAOBMSA-N
                        
                    

InChI:

InChI=1S/C23H32O5/c1-15(8-9-20(26)22(3,4)27)7-6-11-23(5)12-10-17-19(25)13-16(2)18(14-24)21(17)28-23/h7,10,12-14,20,25-27H,6,8-9,11H2,1-5H3/b15-7-/t20-,23+/m1/s1

Calculated Properties

ALogP:

4.316 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5217 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005337

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Tetraketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29025

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds