SCS-C001387

Sarcoehrenolide C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton ehrenbergi (soft coral)

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

Weizhou Island · -10m

DOI: 10.1021/acs.joc.9b00030 · Chem

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.5 Da

Threshold ≤ 500

ALogP

3.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H30O5

Molecular Weight:

374.4770 Da

SMILES:

CC(=O)OC/C1=C/C=C(/C(C)C)CCC(C)(O)/C=C/CC2=C[C@H](C1)OC2=O

InChIKey:

                        OSCIZPNOHXOYBZ-YQZCFTIGSA-N
                        
                    

InChI:

InChI=1S/C22H30O5/c1-15(2)18-8-7-17(14-26-16(3)23)12-20-13-19(21(24)27-20)6-5-10-22(4,25)11-9-18/h5,7-8,10,13,15,20,25H,6,9,11-12,14H2,1-4H3/b10-5+,17-7+,18-8+/t20-,22?/m0/s1

Calculated Properties

ALogP:

3.791 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001387

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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