SCS-C000399

arthproliferin C

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

Chemical Structure

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Source Information

Stachybotrys chartarum SCSIO 41201 (soft coral-derived fungus)

Original source name: Stachybotrys chartarum SCSIO41201

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

South China Sea

DOI: 10.1038/s41429-020-00386-y · The Journal of Antibiotics

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(cc(C)c(C=O)c2O)O1)CC[C@H](O)C(C)(C)O

InChIKey:

                        QVPXAHBJFIXFRE-XXCZIACGSA-N
                        
                    

InChI:

InChI=1S/C23H32O5/c1-15(8-9-20(25)22(3,4)27)7-6-11-23(5)12-10-17-19(28-23)13-16(2)18(14-24)21(17)26/h7,10,12-14,20,25-27H,6,8-9,11H2,1-5H3/b15-7+/t20-,23-/m0/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-C000399

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

Biological Activity Data

No bioactivity data available for this compound.

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