SCS-C005732

tristichone D

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

329.3 Da

Threshold ≤ 500

ALogP

4.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H25BrO2

Molecular Weight:

329.2780 Da

SMILES:

CO[C@@]1(C)CC[C@]2(C[C@H]1Br)C(C)=CC(=O)CC2(C)C

InChIKey:

                        GZUQINXJGNTWHU-KBMXLJTQSA-N
                        
                    

InChI:

InChI=1S/C16H25BrO2/c1-11-8-12(18)9-14(2,3)16(11)7-6-15(4,19-5)13(17)10-16/h8,13H,6-7,9-10H2,1-5H3/t13-,15+,16+/m1/s1

Calculated Properties

ALogP:

4.271 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005732

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: CMNPD27853

Biological Activity Data

No bioactivity data available for this compound.

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