SCS-C005107

gyrosanol A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eudesmane 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

Sinularia gyrosa (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia gyrosa

Dongsha Atoll

DOI: 10.1021/np100185a · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.5 Da

Threshold ≤ 500

ALogP

5.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H32O

Molecular Weight:

288.4750 Da

SMILES:

C=C(CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@H](C1)C(C)=CC[C@@H]2O

InChIKey:

                        NJRDJVYVVKTPQA-YRPNKDGESA-N
                        
                    

InChI:

InChI=1S/C20H32O/c1-14(2)7-6-8-15(3)17-11-12-20(5)18(13-17)16(4)9-10-19(20)21/h7,9,17-19,21H,3,6,8,10-13H2,1-2,4-5H3/t17-,18+,19-,20-/m0/s1

Calculated Properties

ALogP:

5.423 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005107

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eudesmane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20377

Biological Activity Data

No bioactivity data available for this compound.

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