SCS-C003856

2-[(1S,5S,6R)-3,5-dibromo-1,6-dihydroxy-4,4-dimethoxycyclohex-2-en-1-yl]acetonitrile

Chemical Structure

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Source Information

Aplysina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Aplysinidae Genus Aplysina Species NA

Ladd Reef

DOI: 10.1007/s11172-011-0088-9 · Russian Chemical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

371.0 Da

Threshold ≤ 500

ALogP

1.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H13Br2NO4

Molecular Weight:

371.0300 Da

SMILES:

COC1(OC)C(Br)=C[C@@](O)(CC#N)[C@@H](O)[C@@H]1Br

InChIKey:

                        CATKTDNSIVCZSH-CIUDSAMLSA-N
                        
                    

InChI:

InChI=1S/C10H13Br2NO4/c1-16-10(17-2)6(11)5-9(15,3-4-13)8(14)7(10)12/h5,7-8,14-15H,3H2,1-2H3/t7-,8-,9-/m0/s1

Calculated Properties

ALogP:

1.037 lipophilicity

TPSA:

82.71 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003856

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21332

Biological Activity Data

No bioactivity data available for this compound.

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