SCS-C006544

sarcoboettgerol D

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Lobophytum catalai (NA)

Original source name: Lobophytum catalai Tixier-Durivault | L. catalai

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum catalai

Offshore Hainan Island · -15 m · 18°15′ N, 109°30′ E

DOI: 10.3390/md22010050 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.5 Da

Threshold ≤ 500

ALogP

4.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

C=C1CC[C@H](O)[C@H](C)CC/C(C(C)C)=C\C=C(/C)CC[C@H]1O

InChIKey:

                        RRDSMVAZNUPJBD-HFILOMAJSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-14(2)18-10-6-15(3)7-12-19(21)17(5)9-13-20(22)16(4)8-11-18/h6,10,14,16,19-22H,5,7-9,11-13H2,1-4H3/b15-6+,18-10+/t16-,19-,20+/m1/s1

Calculated Properties

ALogP:

4.783 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006544

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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