SCS-C007006

Subergorgiaol B

Pathway: Terpenoids Superclass: Steroids Class: Vitamin D3 and derivatives

Chemical Structure

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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

414.6 Da

Threshold ≤ 500

ALogP

5.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H42O3

Molecular Weight:

414.6300 Da

SMILES:

Cc1ccc(O)cc1CC[C@]1(O)[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@H]21

InChIKey:

                        COOUMQUTYQFZRV-PDBPPBDZSA-N
                        
                    

InChI:

InChI=1S/C27H42O3/c1-18(2)7-6-8-20(4)23-11-12-24-26(23,5)15-14-25(29)27(24,30)16-13-21-17-22(28)10-9-19(21)3/h6,8-10,17-18,20,23-25,28-30H,7,11-16H2,1-5H3/b8-6+/t20-,23-,24-,25-,26-,27-/m1/s1

Calculated Properties

ALogP:

5.790 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.7037 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007006

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Vitamin D3 and derivatives

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

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