SCS-C001249

Puraminone H

Pathway: Terpenoids Superclass: 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

415.5 Da

Threshold ≤ 500

ALogP

4.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H33NO5

Molecular Weight:

415.5000 Da

SMILES:

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

InChIKey:

                        UMAUGAPLEHZJLZ-FSBBGBQZSA-N
                        
                    

InChI:

InChI=1S/C24H33NO5/c1-13-7-6-8-17-14(2)23(4,9-10-24(13,17)5)12-16-20(27)18(11-19(26)21(16)28)25-15(3)22(29)30/h7,11,14-15,17,25,28H,6,8-10,12H2,1-5H3,(H,29,30)/t14-,15+,17+,23-,24-/m1/s1

Calculated Properties

ALogP:

4.086 lipophilicity

TPSA:

103.70 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001249

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

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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