SCS-C007145

spatane-type diterpenoid 2

Pathway: Terpenoids Superclass: Diterpenoids Class: Pachydictyane diterpenoids

Chemical Structure

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Source Information

Sinularia nanolobata (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia nanolobata

South China Sea

DOI: 10.1016/j.bioorg.2025.109413 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

3.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

C=C(C)C(O)CC(O)C(C)C1CCC2(C)C3CCC(=C)C3C12

InChIKey:

                        JJVUZEXNCVLMME-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-11(2)16(21)10-17(22)13(4)14-8-9-20(5)15-7-6-12(3)18(15)19(14)20/h13-19,21-22H,1,3,6-10H2,2,4-5H3

Calculated Properties

ALogP:

3.939 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007145

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Pachydictyane diterpenoids

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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