SCS-C002472

subergorgol H

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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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

514.8 Da

Threshold ≤ 500

ALogP

6.63

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:

C33H54O4

Molecular Weight:

514.7910 Da

SMILES:

CC(C)=CCC[C@H](C)[C@H]1CC[C@H]([C@]2(O)C(=O)C=C[C@H](C)[C@]3(C)CC[C@@]4(C)CC[C@H](O)C[C@@]4(CCO)[C@@H]32)C1

InChIKey:

                        QYPDQGINEITTOS-XIKTWNTGSA-N
                        
                    

InChI:

InChI=1S/C33H54O4/c1-22(2)8-7-9-23(3)25-11-12-26(20-25)33(37)28(36)13-10-24(4)31(6)17-16-30(5)15-14-27(35)21-32(30,18-19-34)29(31)33/h8,10,13,23-27,29,34-35,37H,7,9,11-12,14-21H2,1-6H3/t23-,24-,25-,26-,27-,29+,30+,31-,32-,33-/m0/s1

Calculated Properties

ALogP:

6.628 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8485 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002472

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane 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	—

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