SCS-C001009

echrebsteroid A

Pathway: Terpenoids Superclass: Steroids Class: Cholestane 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

Echinogorgia rebekka (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Echinogorgia Species Echinogorgia rebekka

Weizhou Island

DOI: 10.1021/np500252q · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

474.7 Da

Threshold ≤ 500

ALogP

5.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H46O5

Molecular Weight:

474.6820 Da

SMILES:

CC(=O)OC[C@@H](C)C/C=C/[C@@H](C)C1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        LEAIESUBFCNPEO-GDYYJEDASA-N
                        
                    

InChI:

InChI=1S/C29H46O5/c1-18(17-34-20(3)30)7-6-8-19(2)23-9-10-24-22-15-26(32)29(33)16-21(31)11-14-28(29,5)25(22)12-13-27(23,24)4/h6,8,18-19,21-25,31,33H,7,9-17H2,1-5H3/b8-6+/t18-,19+,21-,22-,23?,24-,25-,27+,28+,29-/m0/s1

Calculated Properties

ALogP:

5.082 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8621 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001009

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds