SCS-C000642

cladosin H

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

358.4 Da

Threshold ≤ 500

ALogP

3.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26N2O4

Molecular Weight:

358.4000 Da

SMILES:

CO[C@@H](CC(=Nc1ccccc1)C1=C(O)C(=C(C)C)NC1=O)C[C@H](C)O

InChIKey:

                        OWHMOWSDDNPFFS-DZGCQCFKSA-N
                        
                    

InChI:

InChI=1S/C20H26N2O4/c1-12(2)18-19(24)17(20(25)22-18)16(11-15(26-4)10-13(3)23)21-14-8-6-5-7-9-14/h5-9,13,15,23-24H,10-11H2,1-4H3,(H,22,25)/t13-,15+/m0/s1

Calculated Properties

ALogP:

3.171 lipophilicity

TPSA:

91.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000642

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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