SCS-C007775

cacomalide F

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Monocarbocyclic 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

418.6 Da

Threshold ≤ 500

ALogP

4.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H38O5

Molecular Weight:

418.5740 Da

SMILES:

CC1=C(CC/C(C)=C/[C@@H](O)C/C(=C/C[C@H]2OC(=O)C=C2CO)CO)C(C)(C)CCC1

InChIKey:

                        GQVUPYPLASXTJT-UBGBPFCNSA-N
                        
                    

InChI:

InChI=1S/C25H38O5/c1-17(7-9-22-18(2)6-5-11-25(22,3)4)12-21(28)13-19(15-26)8-10-23-20(16-27)14-24(29)30-23/h8,12,14,21,23,26-28H,5-7,9-11,13,15-16H2,1-4H3/b17-12+,19-8-/t21-,23-/m1/s1

Calculated Properties

ALogP:

4.143 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007775

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Monocarbocyclic 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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