SCS-C007774

cacomalide E

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Linear sesterterpenoids

Chemical Structure

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Source Information

Cacosponges sp. (NA)

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

416.6 Da

Threshold ≤ 500

ALogP

4.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H36O5

Molecular Weight:

416.5580 Da

SMILES:

C/C(C=O)=C\CC/C(C)=C/CC/C(C)=C/CC/C(=C/C[C@H]1OC(=O)C=C1CO)CO

InChIKey:

                        HDQMCRBGHDEMEJ-YLASZLQJSA-N
                        
                    

InChI:

InChI=1S/C25H36O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10-11,13,15-16,24,27-28H,4-6,8-9,12,14,17-18H2,1-3H3/b19-7+,20-10+,21-11+,22-13-/t24-/m1/s1

Calculated Properties

ALogP:

4.518 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007774

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Linear sesterterpenoids

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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