SCS-C003350

lingshuiolide A

Pathway: Terpenoids Glycoside

Chemical Structure

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Source Information

Dysidea septosa (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea septosa

Lingshui

DOI: 10.1021/np8002035 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.3 Da

Threshold ≤ 500

ALogP

1.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O4

Molecular Weight:

266.3370 Da

SMILES:

CC1=C[C@H](O)C[C@@H](C)[C@]1(C)CCC1=CC(O)OC1=O

InChIKey:

                        ZATJKUHWCNECPY-IRDDLMMTSA-N
                        
                    

InChI:

InChI=1S/C15H22O4/c1-9-6-12(16)7-10(2)15(9,3)5-4-11-8-13(17)19-14(11)18/h6,8,10,12-13,16-17H,4-5,7H2,1-3H3/t10-,12+,13?,15-/m1/s1

Calculated Properties

ALogP:

1.921 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003350

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18000

Biological Activity Data

No bioactivity data available for this compound.

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