SCS-C001736

Hippospondine E

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

Chemical Structure

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Source Information

Hippospongia lachne (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Spongiidae Genus Hippospongia Species Hippospongia lachne

Xisha Islands

DOI: 10.1016/j.phytochem.2024.114017 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

331.5 Da

Threshold ≤ 500

ALogP

4.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H33NO2

Molecular Weight:

331.5000 Da

SMILES:

CC(C)=CCC[C@](C)(O)[C@H](O)CC/C(C)=C/CCc1cccnc1

InChIKey:

                        UABFQSXEKVSNAQ-YTTUBPMESA-N
                        
                    

InChI:

InChI=1S/C21H33NO2/c1-17(2)8-6-14-21(4,24)20(23)13-12-18(3)9-5-10-19-11-7-15-22-16-19/h7-9,11,15-16,20,23-24H,5-6,10,12-14H2,1-4H3/b18-9+/t20-,21+/m1/s1

Calculated Properties

ALogP:

4.599 lipophilicity

TPSA:

53.35 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001736

NPClassifier Pathway:

Alkaloids Terpenoids

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

Biological Activity Data

No bioactivity data available for this compound.

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