SCS-C003316

hachijodine F

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Topsentia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Halichondriidae Genus Topsentia Species NA

Lingshui

DOI: 10.1021/np9905766 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.5 Da

Threshold ≤ 500

ALogP

4.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32N2O

Molecular Weight:

316.4890 Da

SMILES:

CN(O)CCCCCCCCC#CCCCCc1cccnc1

InChIKey:

                        USKLJJAATAWJPP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H32N2O/c1-22(23)18-13-11-9-7-5-3-2-4-6-8-10-12-15-20-16-14-17-21-19-20/h14,16-17,19,23H,2-3,5,7-13,15,18H2,1H3

Calculated Properties

ALogP:

4.849 lipophilicity

TPSA:

36.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003316

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD11132

Biological Activity Data

No bioactivity data available for this compound.

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