SCS-C007596

arthrinone B

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

Chemical Structure

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Source Information

Arthrinium sp. (sponge-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Arthrinium Species NA

South China Sea

DOI: 10.1002/cbdv.202300551 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.4 Da

Threshold ≤ 500

ALogP

3.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H26O3

Molecular Weight:

302.4140 Da

SMILES:

CC/C=C/C=C/[C@H]1OCC2=C1[C@H](O)[C@@H](CC=C(C)C)CC2=O

InChIKey:

                        HDEMPXBISSBIOJ-MHQGDYMXSA-N
                        
                    

InChI:

InChI=1S/C19H26O3/c1-4-5-6-7-8-17-18-15(12-22-17)16(20)11-14(19(18)21)10-9-13(2)3/h5-9,14,17,19,21H,4,10-12H2,1-3H3/b6-5+,8-7+/t14-,17+,19+/m0/s1

Calculated Properties

ALogP:

3.510 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5263 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007596

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Miscellaneous 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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