SCS-C005460

10-hydroxyepiaplysin

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Laurane sesquiterpenoids

Chemical Structure

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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

Guangdong coast

DOI: 10.1039/b603047p · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

311.2 Da

Threshold ≤ 500

ALogP

3.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H19BrO2

Molecular Weight:

311.2190 Da

SMILES:

Cc1cc2c(cc1Br)[C@]1(C)CC[C@](C)(O)[C@]1(C)O2

InChIKey:

                        YXJKZMYYCCOOFN-SOUVJXGZSA-N
                        
                    

InChI:

InChI=1S/C15H19BrO2/c1-9-7-12-10(8-11(9)16)13(2)5-6-14(3,17)15(13,4)18-12/h7-8,17H,5-6H2,1-4H3/t13-,14-,15+/m0/s1

Calculated Properties

ALogP:

3.711 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005460

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Laurane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14904

Biological Activity Data

No bioactivity data available for this compound.

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