SCS-C000398

arthproliferin B

Pathway: 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

360.5 Da

Threshold ≤ 500

ALogP

4.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H32O4

Molecular Weight:

360.5000 Da

SMILES:

C/C(=C\CC[C@]1(C)C=Cc2c(O)cc(C)cc2O1)CC[C@H](O)C(C)(C)O

InChIKey:

                        SKZNQAZWWHDVAD-UQJPSEEISA-N
                        
                    

InChI:

InChI=1S/C22H32O4/c1-15(8-9-20(24)21(3,4)25)7-6-11-22(5)12-10-17-18(23)13-16(2)14-19(17)26-22/h7,10,12-14,20,23-25H,6,8-9,11H2,1-5H3/b15-7+/t20-,22+/m0/s1

Calculated Properties

ALogP:

4.503 lipophilicity

TPSA:

69.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000398

NPClassifier Pathway:

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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