SCS-C000177

clavulacylide B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Elemane 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

Clavularia inflata (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Clavulariidae Genus Clavularia Species Clavularia inflata

Xisha Islands

DOI: 10.1021/acs.jnatprod.1c01103 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

273.3 Da

Threshold ≤ 500

ALogP

2.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H19NO3

Molecular Weight:

273.3300 Da

SMILES:

C=CC1(C)C=C2NC(=O)C(C)=C2CC1C(=C)C(=O)OC

InChIKey:

                        ZEGAHAKBWZQIAL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H19NO3/c1-6-16(4)8-13-11(9(2)14(18)17-13)7-12(16)10(3)15(19)20-5/h6,8,12H,1,3,7H2,2,4-5H3,(H,17,18)

Calculated Properties

ALogP:

2.258 lipophilicity

TPSA:

55.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000177

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Elemane sesquiterpenoids

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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