SCS-C005719

tristichone C ?

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Chamigrane sesquiterpenoids

Chemical Structure

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Source Information

Laurencia tristicha (NA)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Ceramiales Family Rhodomelaceae Genus Laurencia Species Laurencia tristicha

Xiaoliuqiu Island

DOI: 10.1021/acs.jnatprod.6b00452 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

333.7 Da

Threshold ≤ 500

ALogP

4.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22BrClO

Molecular Weight:

333.6970 Da

SMILES:

CC1=CC(=O)CC(C)(C)[C@]12CC[C@](C)(Br)[C@H](Cl)C2

InChIKey:

                        AOCXQJSHHUIKPB-SNPRPXQTSA-N
                        
                    

InChI:

InChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,14+,15+/m1/s1

Calculated Properties

ALogP:

4.863 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005719

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Chamigrane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27852

Biological Activity Data

No bioactivity data available for this compound.

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