SCS-C003883

isosarcophinone

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton glaucum (NA)

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

Nansha Islands

DOI: 10.1039/b207130b · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.4 Da

Threshold ≤ 500

ALogP

4.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O3

Molecular Weight:

316.4410 Da

SMILES:

CC1=C2CC/C(C)=C/CC[C@@H](C)C(=O)CC/C(C)=C/[C@@H]2OC1=O

InChIKey:

                        HKOGWSMBRHOKTR-YBVXKZFYSA-N
                        
                    

InChI:

InChI=1S/C20H28O3/c1-13-6-5-7-15(3)18(21)11-9-14(2)12-19-17(10-8-13)16(4)20(22)23-19/h6,12,15,19H,5,7-11H2,1-4H3/b13-6+,14-12+/t15-,19+/m1/s1

Calculated Properties

ALogP:

4.680 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003883

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: CMNPD12220

Biological Activity Data

No bioactivity data available for this compound.

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