SCS-C003346

isodysetherin

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Isolactarane sesquiterpenoids

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

Dysidea (NA)

Original source name: Dysidea|Dysidea etheria|Dysidea septosa

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

Lingshui

DOI: 10.1021/np8002035 · Journal of Natural Products

Dysidea etheria (NA)

Original source name: Dysidea|Dysidea etheria|Dysidea septosa

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

Lingshui

DOI: 10.1021/np8002035 · Journal of Natural Products

Dysidea septosa (NA)

Original source name: Dysidea|Dysidea etheria|Dysidea septosa

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:

CC1=C[C@H]2C[C@@]3(C(=O)O[C@@H]4O[C@@H]43)C(C)(C)[C@H]2CC1

InChIKey:

                        ZBRIBJZHIFOMAV-IAGXKZSMSA-N
                        
                    

InChI:

InChI=1S/C15H20O3/c1-8-4-5-10-9(6-8)7-15(14(10,2)3)11-12(17-11)18-13(15)16/h6,9-12H,4-5,7H2,1-3H3/t9-,10-,11-,12-,15+/m0/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-C003346

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Isolactarane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18003

Biological Activity Data

No bioactivity data available for this compound.

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