SCS-C003324

hainanerectamine C

Pathway: Alkaloids Superclass: Tryptophan alkaloids | Histidine alkaloids Class: Carboline alkaloids | Imidazole alkaloids

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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

372.4 Da

Threshold ≤ 500

ALogP

2.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H20N4O3S

Molecular Weight:

372.4500 Da

SMILES:

CSc1ncn(C)c1C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccc(O)cc21

InChIKey:

                        BPUUFIFWXQFNLA-KBPBESRZSA-N
                        
                    

InChI:

InChI=1S/C18H20N4O3S/c1-22-8-19-17(26-2)15(22)7-13-16-11(6-14(20-13)18(24)25)10-5-9(23)3-4-12(10)21-16/h3-5,8,13-14,20-21,23H,6-7H2,1-2H3,(H,24,25)/t13-,14-/m0/s1

Calculated Properties

ALogP:

2.212 lipophilicity

TPSA:

103.17 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003324

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids Histidine alkaloids

NPClassifier Class:

Carboline alkaloids Imidazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25141

Biological Activity Data

No bioactivity data available for this compound.

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