SCS-C000672

sarcocinerenolide A

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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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

354.4 Da

Threshold ≤ 500

ALogP

2.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H30O6

Molecular Weight:

354.4430 Da

SMILES:

CC(=O)CC/C=C(\C)CC[C@H](O)[C@]1(C)CC[C@H]2[C@H](OC(=O)[C@@]2(C)O)O1

InChIKey:

                        HISYZVOGNNQLGE-BFSHNGAOSA-N
                        
                    

InChI:

InChI=1S/C19H30O6/c1-12(6-5-7-13(2)20)8-9-15(21)18(3)11-10-14-16(25-18)24-17(22)19(14,4)23/h6,14-16,21,23H,5,7-11H2,1-4H3/b12-6+/t14-,15-,16+,18-,19-/m0/s1

Calculated Properties

ALogP:

2.262 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7895 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000672

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

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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