SCS-C005718

tristichol B ?

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

331.2 Da

Threshold ≤ 500

ALogP

2.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H23BrO3

Molecular Weight:

331.2500 Da

SMILES:

C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C[C@](O)(CO)CC2

InChIKey:

                        GWKDEWRFZLOGGJ-QHSBEEBCSA-N
                        
                    

InChI:

InChI=1S/C15H23BrO3/c1-10-8-11(18)12(16)13(2,3)15(10)6-4-14(19,9-17)5-7-15/h4,6,11-12,17-19H,1,5,7-9H2,2-3H3/t11-,12-,14-,15-/m1/s1

Calculated Properties

ALogP:

2.157 lipophilicity

TPSA:

60.69 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-C005718

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: CMNPD27849

Biological Activity Data

No bioactivity data available for this compound.

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