SCS-C000673

sarcocinerenolide 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

Sarcophyton cinereum (NA)

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

Xisha Islands

DOI: 10.1016/j.phytochem.2024.114109 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.4 Da

Threshold ≤ 500

ALogP

2.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O5

Molecular Weight:

348.4390 Da

SMILES:

CC1=CCC=C(C)[C@H](O)[C@]23OC(=O)C(C)=C2CC[C@@](C)(O3)[C@@H](O)CC1

InChIKey:

                        WSPZHKKLWOWTJR-XEYPJELSSA-N
                        
                    

InChI:

InChI=1S/C20H28O5/c1-12-6-5-7-13(2)17(22)20-15(14(3)18(23)24-20)10-11-19(4,25-20)16(21)9-8-12/h6-7,16-17,21-22H,5,8-11H2,1-4H3/t16-,17-,19+,20-/m0/s1

Calculated Properties

ALogP:

2.923 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000673

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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