SCS-C001890

20-acetylsinularolide B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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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.

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Source Information

Lobophytum crassum (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum crassum

Sanya · -20 m

DOI: 10.1021/np800081p · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

418.5 Da

Threshold ≤ 500

ALogP

3.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H34O6

Molecular Weight:

418.5300 Da

SMILES:

C=C1C(=O)O[C@H]2[C@H](O)C/C(C)=C/CC/C(C)=C/CC[C@@]3(CCOC(C)=O)O[C@@H]3C[C@H]12

InChIKey:

                        HGOYWBNBGFCSBE-KOIBAQLUSA-N
                        
                    

InChI:

InChI=1S/C24H34O6/c1-15-7-5-8-16(2)13-20(26)22-19(17(3)23(27)29-22)14-21-24(30-21,10-6-9-15)11-12-28-18(4)25/h8-9,19-22,26H,3,5-7,10-14H2,1-2,4H3/b15-9+,16-8+/t19-,20-,21-,22-,24+/m1/s1

Calculated Properties

ALogP:

3.783 lipophilicity

TPSA:

85.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001890

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

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.

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