SCS-C002955

(E)-4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one

Pathway: Terpenoids Superclass: Apocarotenoids Class: Megastigmanes

Chemical Structure

Structure of (E)-4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one

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Download: SDF SMILES

Source Information

Laurencia saitoi (NA)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Ceramiales Family Rhodomelaceae Genus Laurencia Species Laurencia saitoi

Hainan Island

DOI: 10.1002/hlca.200800437 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

271.2 Da

Threshold ≤ 500

ALogP

3.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H19BrO

Molecular Weight:

271.1980 Da

SMILES:

C=C1CC[C@@H](Br)C(C)(C)[C@H]1/C=C/C(C)=O

InChIKey:

                        LEMBBCFARBQZEU-FNSAGKMKSA-N
                        
                    

InChI:

InChI=1S/C13H19BrO/c1-9-5-8-12(14)13(3,4)11(9)7-6-10(2)15/h6-7,11-12H,1,5,8H2,2-4H3/b7-6+/t11-,12+/m0/s1

Calculated Properties

ALogP:

3.888 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002955

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Megastigmanes

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18970

Biological Activity Data

No bioactivity data available for this compound.

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