SCS-C007618

sinupendunculide A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Sclerophytum pedunculatum (soft coral)

Original source name: Sinularia pendunculata

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sarcophytidae Genus Sclerophytum Species Sclerophytum pedunculatum

South China Sea · -15 m

DOI: 10.1002/cbdv.202300214 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.4 Da

Threshold ≤ 500

ALogP

3.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O5

Molecular Weight:

348.4390 Da

SMILES:

C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@@H]1O[C@@]1(C)CCC2=O

InChIKey:

                        YTONUVLDLOPBEZ-BVMRNNIPSA-N
                        
                    

InChI:

InChI=1S/C20H28O5/c1-12-13-5-8-18(2,25-17(12)22)14(21)6-9-19(3)15(23-19)7-10-20(4)16(11-13)24-20/h13,15-16H,1,5-11H2,2-4H3/t13-,15+,16+,18-,19+,20+/m1/s1

Calculated Properties

ALogP:

3.103 lipophilicity

TPSA:

68.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007618

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane 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
Antitumor	cell viability	RKO colorectal cancer cells	20.0 μM	10.1002/cbdv.202300214 Chemistry & Biodiversity

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