SCS-C005747

tristichol C

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

315.3 Da

Threshold ≤ 500

ALogP

3.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H23BrO2

Molecular Weight:

315.2510 Da

SMILES:

C=C1CC[C@]2(C[C@@H]1O)C(=C)C[C@H](O)[C@@H](Br)C2(C)C

InChIKey:

                        JPQFLLUKZUXZQJ-XPCVCDNBSA-N
                        
                    

InChI:

InChI=1S/C15H23BrO2/c1-9-5-6-15(8-12(9)18)10(2)7-11(17)13(16)14(15,3)4/h11-13,17-18H,1-2,5-8H2,3-4H3/t11-,12-,13+,15-/m0/s1

Calculated Properties

ALogP:

3.184 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005747

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: CMNPD27850

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds