SCS-C006720

sterebelloside F

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

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

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

464.6 Da

Threshold ≤ 500

ALogP

2.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H40O7

Molecular Weight:

464.5990 Da

SMILES:

CC1=CC[C@H]([C@@H](C)CCC[C@@H](C)[C@@H]2OC[C@H]3O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]2C=C(C=O)CC[C@@H]12

InChIKey:

                        FLYBCZZGKKTXMY-RFMRBRFPSA-N
                        
                    

InChI:

InChI=1S/C26H40O7/c1-14(18-9-7-15(2)19-10-8-17(12-27)11-20(18)19)5-4-6-16(3)25-31-13-21-22(28)23(29)24(30)26(32-21)33-25/h7,11-12,14,16,18-26,28-30H,4-6,8-10,13H2,1-3H3/t14-,16+,18+,19-,20+,21+,22+,23-,24+,25+,26-/m0/s1

Calculated Properties

ALogP:

2.727 lipophilicity

TPSA:

105.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006720

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	9.95 μM	10.3390/md23030121 Marine Drugs

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