SCS-C001572

Compounds 239

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Aristolane sesquiterpenoids | Eremophilane sesquiterpenoids | Nardosinane sesquiterpenoids

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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

Lemnalia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species NA

Xisha Islands

DOI: 10.3390/md18030171 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

2.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O2

Molecular Weight:

234.3390 Da

SMILES:

C[C@H]1C2C(=O)C(CC3=CCC[C@H](C)[C@]32C)[C@@H]1O

InChIKey:

                        IUBLVQYLZIICOK-YRDZRDMNSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-8-5-4-6-10-7-11-13(16)9(2)12(14(11)17)15(8,10)3/h6,8-9,11-13,16H,4-5,7H2,1-3H3/t8-,9-,11?,12?,13+,15+/m0/s1

Calculated Properties

ALogP:

2.565 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001572

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Aristolane sesquiterpenoids Eremophilane sesquiterpenoids Nardosinane 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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