SCS-C005755

4α-hydroxybromocuparene

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cuparane sesquiterpenoids | 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

Xiaoliuqiu Island

DOI: 10.1021/acs.jnatprod.6b00452 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

297.2 Da

Threshold ≤ 500

ALogP

3.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H21BrO

Molecular Weight:

297.2360 Da

SMILES:

Cc1ccc([C@]2(C)C[C@H](O)[C@@H](Br)C2(C)C)cc1

InChIKey:

                        NQFHUQWYFCXZHJ-GUTXKFCHSA-N
                        
                    

InChI:

InChI=1S/C15H21BrO/c1-10-5-7-11(8-6-10)15(4)9-12(17)13(16)14(15,2)3/h5-8,12-13,17H,9H2,1-4H3/t12-,13+,15-/m0/s1

Calculated Properties

ALogP:

3.807 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005755

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cuparane sesquiterpenoids Laurane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27854

Biological Activity Data

No bioactivity data available for this compound.

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