SCS-C002835

9-deoxyelatol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Chamigrane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

317.7 Da

Threshold ≤ 500

ALogP

5.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C15H22BrCl

Molecular Weight:

317.6980 Da

SMILES:

C=C1CC[C@H](Br)C(C)(C)[C@@]12CCC(C)=C(Cl)C2

InChIKey:

                        HJKIRZGFBITYIH-DZGCQCFKSA-N
                        
                    

InChI:

InChI=1S/C15H22BrCl/c1-10-7-8-15(9-12(10)17)11(2)5-6-13(16)14(15,3)4/h13H,2,5-9H2,1,3-4H3/t13-,15+/m0/s1

Calculated Properties

ALogP:

5.809 lipophilicity

TPSA:

0.00 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-C002835

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Chamigrane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16754

Biological Activity Data

No bioactivity data available for this compound.

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