SCS-C000179

clavulacylide D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Elemane sesquiterpenoids

Chemical Structure

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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

317.4 Da

Threshold ≤ 500

ALogP

1.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H23NO4

Molecular Weight:

317.3800 Da

SMILES:

C=CC1(C)C=C2C(=C(C)C(=O)N2CCO)CC1C(=C)C(=O)OC

InChIKey:

                        CGGRBTISRHEIOW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H23NO4/c1-6-18(4)10-15-13(9-14(18)12(3)17(22)23-5)11(2)16(21)19(15)7-8-20/h6,10,14,20H,1,3,7-9H2,2,4-5H3

Calculated Properties

ALogP:

1.963 lipophilicity

TPSA:

66.84 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000179

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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