SCS-C001412

Dendryphiellin H

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

248.3 Da

Threshold ≤ 500

ALogP

1.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O3

Molecular Weight:

248.3200 Da

SMILES:

C=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C

InChIKey:

                        ZLWMXKXCYUUHDB-COLVAYQJSA-N
                        
                    

InChI:

InChI=1S/C15H20O3/c1-10-5-4-6-12-7-13(17)15(18,11(2)8-16)9-14(10,12)3/h4,6-7,10,16,18H,2,5,8-9H2,1,3H3/t10-,14+,15+/m0/s1

Calculated Properties

ALogP:

1.768 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001412

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eremophilane sesquiterpenoids

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	—	ACHN,786-O,OS-RC-2,HepG-2,SGC7901	> 50.0 μM	10.1021/acs.jnatprod.8b00015 Journal of Natural Products

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