SCS-C003445

dichocetide B

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenes and derivatives

Chemical Structure

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Source Information

Aspergillus cejpii (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus cejpii

Sanya Coral Reef

DOI: 10.3390/md16070229 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

2.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O3S

Molecular Weight:

250.3190 Da

SMILES:

COc1cc([S+](C)[O-])c(OC)c2ccccc12

InChIKey:

                        XSMOSYUKLPYTRX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H14O3S/c1-15-11-8-12(17(3)14)13(16-2)10-7-5-4-6-9(10)11/h4-8H,1-3H3

Calculated Properties

ALogP:

2.594 lipophilicity

TPSA:

41.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2308 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003445

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenes and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30515

Biological Activity Data

No bioactivity data available for this compound.

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