SCS-C005775

junceol A

Pathway: Terpenoids Superclass: Sesquiterpenoids | Diterpenoids Class: Briarane diterpenoids | Eudesmane 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

Virgularia juncea (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Virgulariidae Genus Virgularia Species Virgularia juncea

Penghu Islands

DOI: 10.1021/np010192r · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.4 Da

Threshold ≤ 500

ALogP

3.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H28O3

Molecular Weight:

280.4080 Da

SMILES:

CC(=O)OC(C)(C)[C@H]1C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)CC1

InChIKey:

                        FORUHHDUOITCNL-BYMSMCERSA-N
                        
                    

InChI:

InChI=1S/C17H28O3/c1-11-6-7-15(19)17(5)9-8-13(10-14(11)17)16(3,4)20-12(2)18/h10-11,13,15,19H,6-9H2,1-5H3/t11-,13+,15+,17+/m0/s1

Calculated Properties

ALogP:

3.462 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8235 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005775

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids Diterpenoids

NPClassifier Class:

Briarane diterpenoids Eudesmane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD12156

Biological Activity Data

No bioactivity data available for this compound.

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