SCS-C007019

calicoferol F

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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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

412.7 Da

Threshold ≤ 500

ALogP

6.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O2

Molecular Weight:

412.6580 Da

SMILES:

Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/C(C)C(C)C)CC[C@@H]12

InChIKey:

                        WPPVLVJCHIZUQE-FWJZWBEMSA-N
                        
                    

InChI:

InChI=1S/C28H44O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h7-9,11,17-19,21,24-27,29-30H,10,12-16H2,1-6H3/b8-7+/t19?,21-,24+,25-,26+,27-,28-/m1/s1

Calculated Properties

ALogP:

6.921 lipophilicity

TPSA:

40.46 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-C007019

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	—	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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