SCS-C003345

spirolingshuiolide

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Nardosinane sesquiterpenoids

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

248.3 Da

Threshold ≤ 500

ALogP

2.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O3

Molecular Weight:

248.3220 Da

SMILES:

C[C@@H]1CC=C[C@@]2(C)[C@]1(C)CC[C@]21C(=O)O[C@@H]2O[C@@H]21

InChIKey:

                        HJDDZDXAKURJLF-FWRNSZFQSA-N
                        
                    

InChI:

InChI=1S/C15H20O3/c1-9-5-4-6-14(3)13(9,2)7-8-15(14)10-11(17-10)18-12(15)16/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11+,13-,14+,15+/m1/s1

Calculated Properties

ALogP:

2.657 lipophilicity

TPSA:

38.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003345

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Nardosinane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18004

Biological Activity Data

No bioactivity data available for this compound.

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