SCS-C003666

laurenidificin

Pathway: Polyketides

Chemical Structure

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Source Information

Laurencia nidifica (NA)

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

Sanya

DOI: 10.1016/j.cclet.2010.06.015 · Chinese Chemical Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

329.2 Da

Threshold ≤ 500

ALogP

2.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H21BrO3

Molecular Weight:

329.2340 Da

SMILES:

C#C/C=C\C[C@@H](O)[C@H]1C[C@H]2O[C@@H](C(Br)CC)C[C@H]2O1

InChIKey:

                        IGGWUQFVBHRWOH-AVJUKFESSA-N
                        
                    

InChI:

InChI=1S/C15H21BrO3/c1-3-5-6-7-11(17)13-9-15-14(19-13)8-12(18-15)10(16)4-2/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5-/t10?,11-,12-,13-,14-,15-/m1/s1

Calculated Properties

ALogP:

2.415 lipophilicity

TPSA:

38.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003666

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19983

Biological Activity Data

No bioactivity data available for this compound.

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