SCS-C004012

suberitine D

Pathway: Alkaloids Superclass: Tyrosine alkaloids Class: Aporphine alkaloids

Chemical Structure

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Source Information

Aaptos suberitoides (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Suberitidae Genus Aaptos Species Aaptos suberitoides

Xisha Islands

DOI: 10.1021/ol3004589 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

468.5 Da

Threshold ≤ 500

ALogP

3.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H20N4O5

Molecular Weight:

468.4690 Da

SMILES:

COC1=Cc2ccnc3c(-c4cnc5c6c(ccnc46)C=C(OC)C5(OC)OC)cnc(c23)C1=O

InChIKey:

                        GDFUWFHELVOKSM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C26H20N4O5/c1-32-17-9-13-5-7-27-21-15(11-29-23(19(13)21)24(17)31)16-12-30-25-20-14(6-8-28-22(16)20)10-18(33-2)26(25,34-3)35-4/h5-12H,1-4H3

Calculated Properties

ALogP:

3.870 lipophilicity

TPSA:

105.55 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (4 aromatic)

Chiral Centers:

Fsp³:

0.1923 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004012

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tyrosine alkaloids

NPClassifier Class:

Aporphine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22569

Biological Activity Data

No bioactivity data available for this compound.

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