SCS-C003851

sarcophyolide E

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton elegans (NA)

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

Xidao Island

DOI: 10.3390/md11093186 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

350.4 Da

Threshold ≤ 500

ALogP

2.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O5

Molecular Weight:

350.4500 Da

SMILES:

CC1=C2CC[C@](C)(O)[C@H]3CC[C@](C)(O)[C@@H](CC/C(C)=C/[C@H]2OC1=O)O3

InChIKey:

                        DJANQNNGVQFNMT-NGHYGRGXSA-N
                        
                    

InChI:

InChI=1S/C20H30O5/c1-12-5-6-16-20(4,23)10-8-17(25-16)19(3,22)9-7-14-13(2)18(21)24-15(14)11-12/h11,15-17,22-23H,5-10H2,1-4H3/b12-11+/t15-,16-,17-,19+,20+/m1/s1

Calculated Properties

ALogP:

2.798 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003851

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: CMNPD24021

Biological Activity Data

No bioactivity data available for this compound.

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