SCS-C005177

9-deacetylstylatulide lactone

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

Chemical Structure

Structure of 9-deacetylstylatulide lactone

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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: 10.1021/np010640v · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

450.5 Da

Threshold ≤ 500

ALogP

2.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H34O8

Molecular Weight:

450.5280 Da

SMILES:

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

InChIKey:

                        AZSZOYDZIJLBMC-UOQWHXLTSA-N
                        
                    

InChI:

InChI=1S/C24H34O8/c1-12-7-9-17(30-15(4)25)23(6)18(31-16(5)26)10-8-13(2)20(23)21(27)24(29)14(3)22(28)32-19(24)11-12/h8,11,14,17-21,27,29H,7,9-10H2,1-6H3/b12-11-/t14-,17+,18-,19-,20+,21+,23-,24-/m0/s1

Calculated Properties

ALogP:

2.216 lipophilicity

TPSA:

119.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7083 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005177

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: CMNPD8496

Biological Activity Data

No bioactivity data available for this compound.

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