SCS-C007011

Subergorgiaol G

Pathway: Terpenoids Superclass: Steroids Class: Stigmastane steroids

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

Subergorgia rubra (NA)

Original source name: Subergorgia rubra (S. rubra)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Subergorgia Species Subergorgia rubra

South China Sea · 20 m

DOI: 10.1016/j.steroids.2014.12.001 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

442.7 Da

Threshold ≤ 500

ALogP

6.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H46O3

Molecular Weight:

442.6840 Da

SMILES:

C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@@]2(O)CCc1cc(O)ccc1C)C(C)C

InChIKey:

                        JLUDFNIOJOFVNC-DSUKRDNOSA-N
                        
                    

InChI:

InChI=1S/C29H46O3/c1-7-22(19(2)3)10-8-21(5)25-12-13-26-28(25,6)16-15-27(31)29(26,32)17-14-23-18-24(30)11-9-20(23)4/h7,9,11,18-19,21,25-27,30-32H,8,10,12-17H2,1-6H3/b22-7-/t21-,25-,26-,27-,28-,29-/m1/s1

Calculated Properties

ALogP:

6.570 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.7241 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007011

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Stigmastane steroids

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	—	Tested human tumor cell lines (HepG2	Most of them showed weak cytotoxic activities to all of the cell lines	10.1016/j.steroids.2014.12.001 Steroids

Back to Compounds