SCS-C007567

sarcophynoid C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton sp. (soft coral)

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

South China Sea · 10 m

DOI: 10.1002/cbdv.202200966 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.5 Da

Threshold ≤ 500

ALogP

4.08

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)O[C@@H]1C/C(C)=C/C/C=C(/C)CC(=O)CC2=C[C@H](OC2=O)[C@H]1C(C)C

InChIKey:

                        WYZRLZZDCWHGLN-NDGQUBJDSA-N
                        
                    

InChI:

InChI=1S/C22H30O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h7-8,12-13,19-21H,6,9-11H2,1-5H3/b14-7-,15-8+/t19-,20+,21+/m1/s1

Calculated Properties

ALogP:

4.078 lipophilicity

TPSA:

69.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007567

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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