SCS-C005758

tristichone A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Chamigrane sesquiterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

315.2 Da

Threshold ≤ 500

ALogP

2.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H19BrO3

Molecular Weight:

315.2070 Da

SMILES:

C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CCC(=O)[C@H]1O[C@H]12

InChIKey:

                        OUAUZXNKBWLNAL-CBLPJQPBSA-N
                        
                    

InChI:

InChI=1S/C14H19BrO3/c1-7-6-9(17)11(15)13(2,3)14(7)5-4-8(16)10-12(14)18-10/h9-12,17H,1,4-6H2,2-3H3/t9-,10-,11-,12-,14-/m1/s1

Calculated Properties

ALogP:

2.214 lipophilicity

TPSA:

49.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005758

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: CMNPD27846

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds