SCS-C002815

laurenmariallene

Chemical Structure

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Source Information

Laurencia mariannensis (marine red alga)

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

Hainan Island

DOI: 10.1021/np070378b · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

467.0 Da

Threshold ≤ 500

ALogP

5.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C15H15Br3O2

Molecular Weight:

466.9950 Da

SMILES:

CC/C(Br)=C/C=C\C1=C(Br)[C@H]2O[C@H](C=C=CBr)C[C@H]2O1

InChIKey:

                        XESWLEVPFYXKLI-UIRRHHTJSA-N
                        
                    

InChI:

InChI=1S/C15H15Br3O2/c1-2-10(17)5-3-7-12-14(18)15-13(20-12)9-11(19-15)6-4-8-16/h3,5-8,11,13,15H,2,9H2,1H3/b7-3-,10-5-/t4?,11-,13-,15+/m1/s1

Calculated Properties

ALogP:

5.458 lipophilicity

TPSA:

18.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002815

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: CMNPD16756

Biological Activity Data

No bioactivity data available for this compound.

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