SCS-C005331

stachybonoid B

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

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: 10.1039/c7ra09859f · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

446.5 Da

Threshold ≤ 500

ALogP

4.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H34O7

Molecular Weight:

446.5400 Da

SMILES:

CC(=O)OCc1cc(O)c2c(c1C=O)O[C@@](C)(CC/C=C(/C)CC[C@@H](O)C(C)(C)O)C=C2

InChIKey:

                        OHUGKIOTCJZLCB-MQUQZMCASA-N
                        
                    

InChI:

InChI=1S/C25H34O7/c1-16(8-9-22(29)24(3,4)30)7-6-11-25(5)12-10-19-21(28)13-18(15-31-17(2)27)20(14-26)23(19)32-25/h7,10,12-14,22,28-30H,6,8-9,11,15H2,1-5H3/b16-7-/t22-,25+/m1/s1

Calculated Properties

ALogP:

4.071 lipophilicity

TPSA:

113.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005331

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: CMNPD29024

Biological Activity Data

No bioactivity data available for this compound.

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