SCS-C001414

Dendryphiellin J

Chemical Structure

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Source Information

Cochliobolus lunatus SCSIO 41401 (gorgonian-derived fungus)

Original source name: Cochliobolus lunatus SCSIO41401

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Curvularia Species Cochliobolus lunatus

Yongxing Island

DOI: 10.1021/acs.jnatprod.8b00015 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

441.6 Da

Threshold ≤ 500

ALogP

4.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H35NO5

Molecular Weight:

441.6000 Da

SMILES:

C=C(/C=N/O)[C@]1(OC)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C(C)=C/[C@@H](C)CC)[C@@H]2C

InChIKey:

                        HGOCAVZPSXRMSN-XRWLQZSQSA-N
                        
                    

InChI:

InChI=1S/C26H35NO5/c1-8-17(2)13-18(3)9-12-24(29)32-22-11-10-21-14-23(28)26(31-7,19(4)15-27-30)16-25(21,6)20(22)5/h9-15,17,20,22,30H,4,8,16H2,1-3,5-7H3/b12-9+,18-13+,27-15+/t17-,20-,22-,25+,26+/m0/s1

Calculated Properties

ALogP:

4.960 lipophilicity

TPSA:

85.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001414

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

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	—	ACHN	3.1 μM	10.1021/acs.jnatprod.8b00015 Journal of Natural Products
Antitumor	—	HepG-2	5.9 μM	10.1021/acs.jnatprod.8b00015 Journal of Natural Products

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