SCS-C005729

tristichol A

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

473.0 Da

Threshold ≤ 500

ALogP

4.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H21Br3O2

Molecular Weight:

473.0430 Da

SMILES:

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

InChIKey:

                        BDUUDTPDYKKJPZ-YIKOMLBNSA-N
                        
                    

InChI:

InChI=1S/C15H21Br3O2/c1-9-8-10(19)11(16)13(2,3)14(9)4-6-15(20,7-5-14)12(17)18/h4,6,10-12,19-20H,1,5,7-8H2,2-3H3/t10-,11-,14-,15-/m1/s1

Calculated Properties

ALogP:

4.280 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-C005729

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: CMNPD27848

Biological Activity Data

No bioactivity data available for this compound.

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