SCS-C004142

astrogorgol M

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

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

428.7 Da

Threshold ≤ 500

ALogP

6.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O3

Molecular Weight:

428.6570 Da

SMILES:

C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@H](CCc3cc(O)ccc3C)[C@H](O)CC[C@]12C)C(C)C

InChIKey:

                        HSSHTHCPYXNUNK-QWDQPNHYSA-N
                        
                    

InChI:

InChI=1S/C28H44O3/c1-17(2)18(3)7-8-20(5)27-26(31)16-24-23(25(30)13-14-28(24,27)6)12-10-21-15-22(29)11-9-19(21)4/h9,11,15,17,20,23-27,29-31H,3,7-8,10,12-14,16H2,1-2,4-6H3/t20-,23+,24+,25-,26+,27+,28+/m1/s1

Calculated Properties

ALogP:

6.036 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004142

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 CMNPD: CMNPD21694

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds