SCS-C005728

secoflexibilisolide B

Pathway: Terpenoids

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.

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Source Information

Sinularia flexibilis (soft coral)

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

Xiaoliuqiu Island

DOI: 10.3390/md16080278 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

364.4 Da

Threshold ≤ 500

ALogP

2.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O6

Molecular Weight:

364.4380 Da

SMILES:

C=C1C(=O)O[C@H]([C@@](C)(O)C/C=C/C2(C)CCC(=O)O2)C[C@@H]1CCC(C)=O

InChIKey:

                        NHTBBXWVDAOVQX-GXEDTTPESA-N
                        
                    

InChI:

InChI=1S/C20H28O6/c1-13(21)6-7-15-12-16(25-18(23)14(15)2)20(4,24)10-5-9-19(3)11-8-17(22)26-19/h5,9,15-16,24H,2,6-8,10-12H2,1,3-4H3/b9-5+/t15-,16-,19?,20-/m0/s1

Calculated Properties

ALogP:

2.636 lipophilicity

TPSA:

89.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005728

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31339

Biological Activity Data

No bioactivity data available for this compound.

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