SCS-C003305

dehydrotheonelline

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane 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.

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Source Information

Lipastrotethya ana (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tethyida Family Tethyidae Genus Lipastrotethya Species Lipastrotethya ana

Hainan Island

DOI: 10.1016/j.tet.2007.08.028 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

202.3 Da

Threshold ≤ 500

ALogP

4.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22

Molecular Weight:

202.3410 Da

SMILES:

C=C(C)/C=C/C=C(\C)[C@H]1CC=C(C)CC1

InChIKey:

                        IKNIELYOBJXLKD-ZATLCOBCSA-N
                        
                    

InChI:

InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5-8,15H,1,9-11H2,2-4H3/b6-5+,14-7+/t15-/m0/s1

Calculated Properties

ALogP:

4.811 lipophilicity

TPSA:

0.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003305

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD17018

Biological Activity Data

No bioactivity data available for this compound.

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