SCS-C001996

A21

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

Chemical Structure

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Source Information

Sinularia hirta (Sinularia brevicaulis)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia hirta

Yalong Bay

DOI: 10.27690/d.cnki.ggdyk.2021.000158 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

222.2 Da

Threshold ≤ 500

ALogP

2.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22O2

Molecular Weight:

222.1620 Da

SMILES:

C=C1CC[C@H]2[C@@H](C[C@]2(C)O)C(=C)CC[C@H]1O

InChIKey:

                        DWHQHQUHMKJNJG-FQUUOJAGSA-N
                        
                    

InChI:

InChI=1S/C14H22O2/c1-9-5-7-13(15)10(2)4-6-12-11(9)8-14(12,3)16/h11-13,15-16H,1-2,4-8H2,3H3/t11-,12-,13+,14-/m0/s1

Calculated Properties

ALogP:

2.421 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001996

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Guaiane sesquiterpenoids

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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