SCS-C001250

Puraminone I

Pathway: Terpenoids Superclass: Diterpenoids Class: Halimane diterpenoids

Chemical Structure

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Source Information

Pseudoceratina purpurea (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Pseudoceratinidae Genus Pseudoceratina Species Pseudoceratina purpurea

Yongle Islands

DOI: 10.1016/j.phytochem.2024.114220 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

443.6 Da

Threshold ≤ 500

ALogP

4.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H37NO5

Molecular Weight:

443.6000 Da

SMILES:

CC1=CCC[C@H]2[C@@H](C)[C@@](C)(CC3=C(O)C(=O)C=C(N[C@H](C(=O)O)C(C)C)C3=O)CC[C@]12C

InChIKey:

                        MIFRNKGKFYOEGH-XLTZWTDHSA-N
                        
                    

InChI:

InChI=1S/C26H37NO5/c1-14(2)21(24(31)32)27-19-12-20(28)23(30)17(22(19)29)13-25(5)10-11-26(6)15(3)8-7-9-18(26)16(25)4/h8,12,14,16,18,21,27,30H,7,9-11,13H2,1-6H3,(H,31,32)/t16-,18+,21+,25-,26-/m1/s1

Calculated Properties

ALogP:

4.722 lipophilicity

TPSA:

103.70 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6538 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001250

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Halimane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Inactive / negative	—	—	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.phytochem.2024.114220 Phytochemistry

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