SCS-C004060

(Z)-cladodionen

Chemical Structure

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Source Information

Cladosporium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species NA

Xisha Islands

DOI: 10.3390/md16020071 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

233.3 Da

Threshold ≤ 500

ALogP

1.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H15NO3

Molecular Weight:

233.2670 Da

SMILES:

CC(C)=C1NC(=O)/C(=C2/C=CC[C@H](C)O2)C1=O

InChIKey:

                        SICSPZGTMAHWBZ-HHHOFRBGSA-N
                        
                    

InChI:

InChI=1S/C13H15NO3/c1-7(2)11-12(15)10(13(16)14-11)9-6-4-5-8(3)17-9/h4,6,8H,5H2,1-3H3,(H,14,16)/b10-9-/t8-/m0/s1

Calculated Properties

ALogP:

1.598 lipophilicity

TPSA:

55.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004060

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30494

Biological Activity Data

No bioactivity data available for this compound.

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