SCS-C003450

sartrolide I

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

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

Sarcophyton trocheliophorum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton trocheliophorum

Yalong Bay

DOI: 10.1016/j.tet.2018.02.059 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

394.5 Da

Threshold ≤ 500

ALogP

3.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O6

Molecular Weight:

394.5080 Da

SMILES:

CC(=O)O[C@H]1CC[C@@](C)(O)/C=C/[C@](O)(C(C)C)CCC2=CCC[C@@]1(C)OC2=O

InChIKey:

                        KUOWRTRXMGVVIW-GNFPLERUSA-N
                        
                    

InChI:

InChI=1S/C22H34O6/c1-15(2)22(26)12-8-17-7-6-10-21(5,28-19(17)24)18(27-16(3)23)9-11-20(4,25)13-14-22/h7,13-15,18,25-26H,6,8-12H2,1-5H3/b14-13+/t18-,20+,21+,22-/m0/s1

Calculated Properties

ALogP:

3.208 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003450

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 CMNPD: CMNPD31348

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds