SCS-C001366

Haliclorensin D

Pathway: Alkaloids Superclass: Lysine alkaloids Class: Piperidine alkaloids | Quinolizidine alkaloids

Chemical Structure

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Source Information

Neopetrosia chaliniformis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Petrosiidae Genus Neopetrosia Species Neopetrosia chaliniformis

Xisha Islands

DOI: 10.1021/acs.jnatprod.2c00292 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

279.5 Da

Threshold ≤ 500

ALogP

3.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H33N3

Molecular Weight:

279.4720 Da

SMILES:

C1CCCN2CCCCCCN2C2CCCCN2CC1

InChIKey:

                        LMVVVOQSFAMLPX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H33N3/c1-2-7-14-19-15-8-3-4-9-16-20(19)17-11-5-10-13-18(17)12-6-1/h17H,1-16H2

Calculated Properties

ALogP:

3.465 lipophilicity

TPSA:

9.72 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001366

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Lysine alkaloids

NPClassifier Class:

Piperidine alkaloids Quinolizidine alkaloids

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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