SCS-C003850

sarcophyolide D

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

320.5 Da

Threshold ≤ 500

ALogP

3.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4700 Da

SMILES:

C=C1CC[C@@H]2O[C@]2(C)C[C@H](O)/C(C(C)C)=C\[C@H]2[C@H]1CC[C@]2(C)O

InChIKey:

                        KIJDWHHNWPIOBX-ONDLZVQUSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-12(2)15-10-16-14(8-9-19(16,4)22)13(3)6-7-18-20(5,23-18)11-17(15)21/h10,12,14,16-18,21-22H,3,6-9,11H2,1-2,4-5H3/b15-10-/t14-,16-,17-,18-,19-,20+/m0/s1

Calculated Properties

ALogP:

3.604 lipophilicity

TPSA:

52.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003850

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: CMNPD24020

Biological Activity Data

No bioactivity data available for this compound.

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