SCS-C005459

aplysin-9-ene

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Laurane sesquiterpenoids

Chemical Structure

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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: 10.1080/10286020601103338 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

293.2 Da

Threshold ≤ 500

ALogP

4.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H17BrO

Molecular Weight:

293.2040 Da

SMILES:

CC1=CC[C@@]2(C)c3cc(Br)c(C)cc3O[C@@]12C

InChIKey:

                        VNEDNQHSTRICFG-GJZGRUSLSA-N
                        
                    

InChI:

InChI=1S/C15H17BrO/c1-9-7-13-11(8-12(9)16)14(3)6-5-10(2)15(14,4)17-13/h5,7-8H,6H2,1-4H3/t14-,15-/m0/s1

Calculated Properties

ALogP:

4.516 lipophilicity

TPSA:

9.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005459

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: CMNPD16766

Biological Activity Data

No bioactivity data available for this compound.

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