SCS-C005172

2β-acetoxy-2-(debutyryloxy)stecholide E

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

Chemical Structure

Structure of 2β-acetoxy-2-(debutyryloxy)stecholide E

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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

Briareum sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Briareidae Genus Briareum Species NA

Nanwan, Pingtung

DOI: 10.1039/a815113y · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

464.5 Da

Threshold ≤ 500

ALogP

1.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H32O9

Molecular Weight:

464.5110 Da

SMILES:

CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H](O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C

InChIKey:

                        YBKNMFFWLAEZPK-GUBLWTOSSA-N
                        
                    

InChI:

InChI=1S/C24H32O9/c1-11-7-8-14(29-12(2)25)21(4)15(30-13(3)26)10-16-22(5,32-16)18(21)19(27)24-17(9-11)31-20(28)23(24,6)33-24/h9,14-19,27H,7-8,10H2,1-6H3/b11-9-/t14-,15+,16+,17+,18-,19-,21+,22+,23+,24+/m1/s1

Calculated Properties

ALogP:

1.588 lipophilicity

TPSA:

124.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7917 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005172

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Briarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD8495

Biological Activity Data

No bioactivity data available for this compound.

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