SCS-C005114

stellatumonone

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton stellatum (NA)

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

Dongsha Atoll

DOI: 10.3390/md16060210 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.5 Da

Threshold ≤ 500

ALogP

4.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O4

Molecular Weight:

346.4670 Da

SMILES:

COC(=O)/C(C)=C1/CC/C(C)=C/CC[C@]2(C)O[C@H]2CC/C(C)=C\C1=O

InChIKey:

                        RWTISGNHVIHKLK-LXNXTNOWSA-N
                        
                    

InChI:

InChI=1S/C21H30O4/c1-14-7-6-12-21(4)19(25-21)11-9-15(2)13-18(22)17(10-8-14)16(3)20(23)24-5/h7,13,19H,6,8-12H2,1-5H3/b14-7+,15-13-,17-16-/t19-,21-/m0/s1

Calculated Properties

ALogP:

4.449 lipophilicity

TPSA:

55.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6190 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005114

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: CMNPD31355

Biological Activity Data

No bioactivity data available for this compound.

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