SCS-C007770

cacomalide A

Pathway: Terpenoids Superclass: Sesterterpenoids | Diterpenoids Class: Cyclophytane diterpenoids | Monocarbocyclic sesterterpenoids

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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

Cacospongia sp. (NA)

Original source name: Cacosponges sp.

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Cacospongia Species Cacospongia sp.

South China Sea

DOI: 10.1002/cbdv.202500257 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

398.5 Da

Threshold ≤ 500

ALogP

5.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H34O4

Molecular Weight:

398.5430 Da

SMILES:

CC1=C(CC/C(C)=C/CCC2=CC[C@H]3O[C@H]2O[C@H]2OC(=O)C=C23)C(C)(C)CCC1

InChIKey:

                        YPRXENYXVVYPKD-HGNRCQFNSA-N
                        
                    

InChI:

InChI=1S/C25H34O4/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21-19-15-22(26)28-24(19)29-23(18)27-21/h7,11,15,21,23-24H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23+,24-/m1/s1

Calculated Properties

ALogP:

5.901 lipophilicity

TPSA:

44.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007770

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids Diterpenoids

NPClassifier Class:

Cyclophytane diterpenoids Monocarbocyclic sesterterpenoids

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
Anti-inflammatory	—	inflammation	20.0 μM	10.1002/cbdv.202500257 Chemistry & Biodiversity

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