SCS-C007125

subergorgine E

Pathway: Terpenoids

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

Subergorgia suberosa (gorgonian)

Original source name: Subergorgia suberosa (S. suberosa)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Subergorgia Species Subergorgia suberosa

South China Sea · 12 m

DOI: 10.1016/j.bioorg.2022.106040 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

470.6 Da

Threshold ≤ 500

ALogP

1.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H34N4O5

Molecular Weight:

470.5700 Da

SMILES:

C[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@@H](Cn4cnc5c(ncn5[C@H]5C[C@H](O)[C@@H](CO)O5)c4=O)[C@]13CC2(C)C

InChIKey:

                        ODZQDAYDEWELRN-OYMBUIMHSA-N
                        
                    

InChI:

InChI=1S/C25H34N4O5/c1-13-4-5-14-15-6-17(31)16(25(13,15)10-24(14,2)3)8-28-11-27-22-21(23(28)33)26-12-29(22)20-7-18(32)19(9-30)34-20/h11-16,18-20,30,32H,4-10H2,1-3H3/t13-,14-,15-,16-,18+,19-,20-,25-/m1/s1

Calculated Properties

ALogP:

1.901 lipophilicity

TPSA:

119.47 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.7600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007125

NPClassifier Pathway:

Terpenoids

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

Biological Activity Data

No bioactivity data available for this compound.

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