SCS-C003268

cycloaplysinopsin C

Pathway: Alkaloids Superclass: Peptide alkaloids

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

Tubastraea sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleractinia Family Dendrophylliidae Genus Tubastraea Species NA

Hainan Island

DOI: 10.1080/14786410801925134 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

524.6 Da

Threshold ≤ 500

ALogP

2.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H28N8O3

Molecular Weight:

524.5850 Da

SMILES:

CN1C(=N)N(C)[C@]2(C1=O)[C@@H](O)c1c([nH]c3ccccc13)[C@]1(C(=O)N(C)C(=N)N1C)[C@H]2c1c[nH]c2ccccc12

InChIKey:

                        LFXJHSZQGJGNCC-QSSSMNPKSA-N
                        
                    

InChI:

InChI=1S/C28H28N8O3/c1-33-23(38)27(35(3)25(33)29)20(16-13-31-17-11-7-5-9-14(16)17)28(24(39)34(2)26(30)36(28)4)22(37)19-15-10-6-8-12-18(15)32-21(19)27/h5-13,20,22,29-32,37H,1-4H3/t20-,22+,27+,28+/m1/s1

Calculated Properties

ALogP:

2.091 lipophilicity

TPSA:

146.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (4 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003268

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19306

Biological Activity Data

No bioactivity data available for this compound.

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