SCS-C005070

gyrosanolide F

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids | Norcembrane diterpenoids

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: 10.1016/j.bmc.2010.04.012 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.4 Da

Threshold ≤ 500

ALogP

1.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O6

Molecular Weight:

348.3950 Da

SMILES:

C=C(C)[C@@H]1CC(=O)C[C@@H]2O[C@@](C)(CC2=O)C[C@@H]2C=C(C(=O)O2)[C@@H](O)C1

InChIKey:

                        QDMRQKFXHGJLIZ-RLBJMNPOSA-N
                        
                    

InChI:

InChI=1S/C19H24O6/c1-10(2)11-4-12(20)6-17-16(22)9-19(3,25-17)8-13-7-14(15(21)5-11)18(23)24-13/h7,11,13,15,17,21H,1,4-6,8-9H2,2-3H3/t11-,13+,15+,17+,19-/m1/s1

Calculated Properties

ALogP:

1.651 lipophilicity

TPSA:

89.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005070

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids Norcembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20420

Biological Activity Data

No bioactivity data available for this compound.

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