SCS-C002899

callysponine A

Pathway: Alkaloids

Chemical Structure

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Source Information

Callyspongia sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Callyspongiidae Genus Callyspongia Species NA

Hainan Island

DOI: 10.1080/14786419.2014.903397 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

274.3 Da

Threshold ≤ 500

ALogP

1.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14N2O2S

Molecular Weight:

274.3450 Da

SMILES:

O=C1[C@@H](Cc2ccccc2)N=C(O)[C@@H]2CCC(=S)N12

InChIKey:

                        ZAOHJYDHTWXYPS-MNOVXSKESA-N
                        
                    

InChI:

InChI=1S/C14H14N2O2S/c17-13-11-6-7-12(19)16(11)14(18)10(15-13)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,17)/t10-,11+/m1/s1

Calculated Properties

ALogP:

1.886 lipophilicity

TPSA:

52.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002899

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25123

Biological Activity Data

No bioactivity data available for this compound.

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