SCS-C003688

spheciospongone B

Pathway: Polyketides Superclass: Cyclic polyketides

Chemical Structure

Loading 3D structure...

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

Spheciospongia sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Clionaida Family Spirastrellidae Genus Spheciospongia Species NA

Sanya

DOI: 10.1080/10286020903058941 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.3 Da

Threshold ≤ 500

ALogP

1.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H20O4

Molecular Weight:

240.2990 Da

SMILES:

CC1=C[C@]2(C(=O)O1)C(C)(C)C[C@H](O)C[C@@]2(C)O

InChIKey:

                        YXYSNULTORGYOC-BIMULSAOSA-N
                        
                    

InChI:

InChI=1S/C13H20O4/c1-8-5-13(10(15)17-8)11(2,3)6-9(14)7-12(13,4)16/h5,9,14,16H,6-7H2,1-4H3/t9-,12+,13-/m0/s1

Calculated Properties

ALogP:

1.365 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003688

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19190

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds