SCS-C002474

subergorgol J

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 suberosa (gorgonian)

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

Beihai · -15~-20m

Academic Journal of Second Military Medical University, 2015, 36(6), 655-660.

Drug-likeness (Lipinski Ro5)

Molecular Weight

556.9 Da

Threshold ≤ 500

ALogP

7.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C36H60O4

Molecular Weight:

556.8720 Da

SMILES:

C/C=C(\CC[C@H](C)C[C@@]1([C@H]2C=C(C)[C@@]3(C(=O)[C@]2(C)CO)[C@@H](O)CC[C@H]2C[C@H](O)CC[C@@]23C)CCC[C@@H]1C)C(C)C

InChIKey:

                        QDLZXSAEOHTJBI-NOIIEXJZSA-N
                        
                    

InChI:

InChI=1S/C36H60O4/c1-9-27(23(2)3)13-12-24(4)21-35(17-10-11-25(35)5)30-19-26(6)36(32(40)33(30,7)22-37)31(39)15-14-28-20-29(38)16-18-34(28,36)8/h9,19,23-25,28-31,37-39H,10-18,20-22H2,1-8H3/b27-9+/t24-,25-,28-,29+,30-,31-,33+,34-,35-,36-/m0/s1

Calculated Properties

ALogP:

7.654 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8611 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002474

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	—	A549, MG63	No activity	—

Back to Compounds