SCS-C001245

Puraminone D

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

401.5 Da

Threshold ≤ 500

ALogP

3.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H35NO4

Molecular Weight:

401.5000 Da

SMILES:

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

InChIKey:

                        IRVVLSMLPOURAS-IVBBSNBLSA-N
                        
                    

InChI:

InChI=1S/C24H35NO4/c1-14-7-6-8-18-16(3)23(4,9-10-24(14,18)5)12-17-21(28)19(25-13-15(2)26)11-20(27)22(17)29/h7,11,15-16,18,25-26,29H,6,8-10,12-13H2,1-5H3/t15-,16-,18+,23-,24-/m1/s1

Calculated Properties

ALogP:

3.994 lipophilicity

TPSA:

86.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001245

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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