SCS-C001640

Monomethyl sulochrin

Pathway: Polyketides Superclass: Aromatic polyketides Class: Benzophenones

Chemical Structure

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Download: SDF SMILES

Source Information

Penicillium verruculosum (marine sponge)

Original source name: Penicillium verruculosum (from Spongia officinalis)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium verruculosum

Xidao Island · 18°23.18'N, 109°36.71'E

DOI: 10.3389/fmicb.2023.1216928 · Frontiers in Microbiology

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.3 Da

Threshold ≤ 500

ALogP

2.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18O7

Molecular Weight:

346.3350 Da

SMILES:

COC(=O)c1cc(C)cc(OC)c1C(=O)c1c(O)cc(O)cc1OC

InChIKey:

                        XVKXMLRCVGCRDC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H18O7/c1-9-5-11(18(22)25-4)15(13(6-9)23-2)17(21)16-12(20)7-10(19)8-14(16)24-3/h5-8,19-20H,1-4H3

Calculated Properties

ALogP:

2.441 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001640

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Benzophenones

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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