SCS-C006356

undecylprodigiginine

Pathway: Alkaloids Superclass: Proline alkaloids Class: Prodigiosins

Chemical Structure

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Source Information

Hahella chejuensis NBU794 (NA)

Kingdom Pseudomonadati Phylum Pseudomonadota Class Gammaproteobacteria Order Oceanospirillales Family Hahellaceae Genus Hahella Species Hahella chejuensis

South China Sea

DOI: 10.3390/md20040269 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

393.6 Da

Threshold ≤ 500

ALogP

7.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H35N3O

Molecular Weight:

393.5750 Da

SMILES:

CCCCCCCCCCCC1=N/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)C=C1

InChIKey:

                        OGBPBDMDXNFPCS-DYTRJAOYSA-N
                        
                    

InChI:

InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26,28H,3-11,13H2,1-2H3/b21-18+

Calculated Properties

ALogP:

7.291 lipophilicity

TPSA:

53.17 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006356

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Proline alkaloids

NPClassifier Class:

Prodigiosins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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