SCS-C004078

suberitine A

Pathway: Alkaloids Superclass: Tyrosine alkaloids Class: Isoquinoline 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

514.5 Da

Threshold ≤ 500

ALogP

4.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H26N4O6

Molecular Weight:

514.5380 Da

SMILES:

COC1=Cc2c(-c3cnc4c5c(ccnc35)C=C(OC)C4(OC)OC)cnc3ccnc(c23)C1(OC)OC

InChIKey:

                        QNNLXHLEEYRNIO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C28H26N4O6/c1-33-20-11-15-7-9-29-24-18(14-32-25(22(15)24)27(20,35-3)36-4)17-13-31-19-8-10-30-26-23(19)16(17)12-21(34-2)28(26,37-5)38-6/h7-14H,1-6H3

Calculated Properties

ALogP:

4.133 lipophilicity

TPSA:

106.94 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (4 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004078

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tyrosine alkaloids

NPClassifier Class:

Isoquinoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22566

Biological Activity Data

No bioactivity data available for this compound.

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