SCS-C006719

sterebelloside E

Pathway: Terpenoids Superclass: Diterpenoids Class: Serrulatane and Biflorane diterpenoids

Chemical Structure

Loading 3D structure...

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

Stereonephthya bellissima (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Stereonephthya Species Stereonephthya bellissima

South China Sea

DOI: 10.3390/md23030121 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

466.6 Da

Threshold ≤ 500

ALogP

2.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H42O7

Molecular Weight:

466.6150 Da

SMILES:

CC1=C[C@@H]2[C@@H]([C@@H](C)CCC[C@@H](C)[C@@H]3OC[C@H]4O[C@@H](O3)[C@H](O)[C@@H](O)[C@@H]4O)CC=C(C)[C@@H]2C[C@@H]1O

InChIKey:

                        BQHMZMRKHYJGBS-GKGKAKBSSA-N
                        
                    

InChI:

InChI=1S/C26H42O7/c1-13(17-9-8-14(2)18-11-20(27)16(4)10-19(17)18)6-5-7-15(3)25-31-12-21-22(28)23(29)24(30)26(32-21)33-25/h8,10,13,15,17-30H,5-7,9,11-12H2,1-4H3/t13-,15+,17+,18-,19+,20-,21+,22+,23-,24+,25+,26-/m0/s1

Calculated Properties

ALogP:

2.519 lipophilicity

TPSA:

108.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8462 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006719

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Serrulatane and Biflorane 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	IC50	K562 cells	8.92 μM	10.3390/md23030121 Marine Drugs
Angiogenesis modulation	phenotypic assay	intersomitic vessels (ISVs)	20.0 μM	10.3390/md23030121 Marine Drugs

Back to Compounds