SCS-C004430

bisdiimide

Pathway: Alkaloids

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.

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Source Information

Phomopsis sp. + Alternaria sp. K38 + Alternaria sp. E33 (NA)

Original source name: Phomopsis sp. K38 + Alternaria sp. E33|Unknown-fungus k38|unidentified fungus

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species NA

South China Sea

DOI: 10.1080/10286020.2010.497757 · Journal of Asian Natural Products Research

unidentified fungus (NA)

Original source name: Phomopsis sp. K38 + Alternaria sp. E33|Unknown-fungus k38|unidentified fungus

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1080/10286020.2010.497757 · Journal of Asian Natural Products Research

Unknown-fungus k38 (NA)

Original source name: Phomopsis sp. K38 + Alternaria sp. E33|Unknown-fungus k38|unidentified fungus

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA

South China Sea

DOI: 10.1080/10286020.2010.497757 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

330.4 Da

Threshold ≤ 500

ALogP

1.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H22N2O4

Molecular Weight:

330.3840 Da

SMILES:

CCC[C@@H]1CC2=C(C[C@H](CC)CC3=C1C(=O)NC3=O)C(=O)NC2=O

InChIKey:

                        ICDJXACGCYLETL-VHSXEESVSA-N
                        
                    

InChI:

InChI=1S/C18H22N2O4/c1-3-5-10-8-12-11(15(21)19-16(12)22)6-9(4-2)7-13-14(10)18(24)20-17(13)23/h9-10H,3-8H2,1-2H3,(H,19,21,22)(H,20,23,24)/t9-,10+/m0/s1

Calculated Properties

ALogP:

1.519 lipophilicity

TPSA:

92.34 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004430

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19893

Biological Activity Data

No bioactivity data available for this compound.

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