SCS-C005725

tristichone 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

1.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H19BrO4

Molecular Weight:

331.2060 Da

SMILES:

CC1(C)[C@H](Br)[C@H](O)C[C@@]2(CO2)[C@@]12CCC(=O)[C@@H]1O[C@@H]12

InChIKey:

                        NPINTMJCJIMFCQ-PNQJMIKCSA-N
                        
                    

InChI:

InChI=1S/C14H19BrO4/c1-12(2)10(15)8(17)5-13(6-18-13)14(12)4-3-7(16)9-11(14)19-9/h8-11,17H,3-6H2,1-2H3/t8-,9+,10-,11+,13-,14-/m1/s1

Calculated Properties

ALogP:

1.426 lipophilicity

TPSA:

62.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005725

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: CMNPD27847

Biological Activity Data

No bioactivity data available for this compound.

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