SCS-C004139

astrogorgol C

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

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

Astrogorgia sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Astrogorgiidae Genus Astrogorgia Species NA

Beibu Gulf

DOI: 10.1016/j.bmc.2011.09.028 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

398.6 Da

Threshold ≤ 500

ALogP

5.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H38O3

Molecular Weight:

398.5870 Da

SMILES:

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

InChIKey:

                        XZCVAZNOUWVODA-JZPRSGCKSA-N
                        
                    

InChI:

InChI=1S/C26H38O3/c1-16(2)6-7-18(4)25-24(29)15-22-21(23(28)12-13-26(22,25)5)11-9-19-14-20(27)10-8-17(19)3/h6-8,10,14,16,18,21-22,24-25,27,29H,9,11-13,15H2,1-5H3/b7-6+/t18-,21+,22+,24+,25+,26+/m1/s1

Calculated Properties

ALogP:

5.464 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6538 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004139

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 CMNPD: CMNPD21684

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds