SCS-C007013

Subergorgiaol I

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

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

444.7 Da

Threshold ≤ 500

ALogP

5.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O4

Molecular Weight:

444.6560 Da

SMILES:

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

InChIKey:

                        VKIMNJMOHYYXIO-MNJLIPDNSA-N
                        
                    

InChI:

InChI=1S/C28H44O4/c1-17(2)18(3)7-8-20(5)23-16-24(30)26-27(23,6)13-12-25(31)28(26,32)14-11-21-15-22(29)10-9-19(21)4/h9-10,15,17,20,23-26,29-32H,3,7-8,11-14,16H2,1-2,4-6H3/t20-,23-,24-,25-,26-,27-,28+/m1/s1

Calculated Properties

ALogP:

5.151 lipophilicity

TPSA:

80.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007013

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane 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

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