SCS-C000699

muriceidine B

Pathway: Terpenoids

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

Muriceides collaris (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Muriceides Species Muriceides collaris

Weizhou Island

DOI: 10.1038/s41598-017-08100-z · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

351.4 Da

Threshold ≤ 500

ALogP

0.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H25NO3

Molecular Weight:

351.4400 Da

SMILES:

Cc1cc(C=C2C(C(=O)[O-])=[NH+]CCC2O)c2c(C)ccc(C(C)C)cc1-2

InChIKey:

                        MOZCWBRWPVIUSL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H25NO3/c1-12(2)15-6-5-13(3)20-16(9-14(4)17(20)10-15)11-18-19(24)7-8-23-21(18)22(25)26/h5-6,9-12,19,24H,7-8H2,1-4H3,(H,25,26)

Calculated Properties

ALogP:

0.951 lipophilicity

TPSA:

74.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000699

NPClassifier Pathway:

Terpenoids

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

Biological Activity Data

No bioactivity data available for this compound.

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