SCS-C003329

hainanerectamine B

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple indole alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Hyrtios erectus (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Hyrtios Species Hyrtios erectus

Lingshui

DOI: 10.3390/md12073982 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

201.2 Da

Threshold ≤ 500

ALogP

2.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H11NO2

Molecular Weight:

201.2250 Da

SMILES:

C/C=C(/C=O)c1c[nH]c2ccc(O)cc12

InChIKey:

                        ZXQOXITXQRFQQP-WAPJZHGLSA-N
                        
                    

InChI:

InChI=1S/C12H11NO2/c1-2-8(7-14)11-6-13-12-4-3-9(15)5-10(11)12/h2-7,13,15H,1H3/b8-2-

Calculated Properties

ALogP:

2.476 lipophilicity

TPSA:

53.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003329

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Simple indole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25140

Biological Activity Data

No bioactivity data available for this compound.

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