SCS-C000644

cladosin J

Pathway: Alkaloids Superclass: Tetramate alkaloids Class: Simple tetramate alkaloids

Chemical Structure

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Source Information

Cladosporium sphaerospermum L3P3 (NA)

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

South China Sea · #NAME?

DOI: 10.1021/acs.jnatprod.8b00289 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

419.5 Da

Threshold ≤ 500

ALogP

4.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H29N3O3

Molecular Weight:

419.5000 Da

SMILES:

CC(C)=C1NC(=O)C(C(C[C@@H](C[C@H](C)O)Nc2ccccc2)=Nc2ccccc2)=C1O

InChIKey:

                        LQVVUVSMCUMJAP-FXAWDEMLSA-N
                        
                    

InChI:

InChI=1S/C25H29N3O3/c1-16(2)23-24(30)22(25(31)28-23)21(27-19-12-8-5-9-13-19)15-20(14-17(3)29)26-18-10-6-4-7-11-18/h4-13,17,20,26,29-30H,14-15H2,1-3H3,(H,28,31)/t17-,20+/m0/s1

Calculated Properties

ALogP:

4.637 lipophilicity

TPSA:

93.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000644

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tetramate alkaloids

NPClassifier Class:

Simple tetramate alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	—	human tumor cell lines	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.jnatprod.8b00289 Journal of Natural Products

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