SCS-C003934

clavulinin

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Elemane sesquiterpenoids

Chemical Structure

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Source Information

Clavularia inflata (soft coral)

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

Xisha Islands

DOI: 10.1360/sb1996-41-22-1877 · Chinese Science Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

291.3 Da

Threshold ≤ 500

ALogP

1.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H21NO4

Molecular Weight:

291.3470 Da

SMILES:

C=C[C@]1(C)C[C@]2(O)NC(=O)C(C)=C2CC1C(=C)C(=O)OC

InChIKey:

                        PSCCZRQCEZQOEK-HJWAUIETSA-N
                        
                    

InChI:

InChI=1S/C16H21NO4/c1-6-15(4)8-16(20)12(9(2)13(18)17-16)7-11(15)10(3)14(19)21-5/h6,11,20H,1,3,7-8H2,2,4-5H3,(H,17,18)/t11?,15-,16-/m1/s1

Calculated Properties

ALogP:

1.453 lipophilicity

TPSA:

75.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003934

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 CMNPD: CMNPD8403

Biological Activity Data

No bioactivity data available for this compound.

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