SCS-C007819

isodrimenin

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Drimane 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

Hexabranchus sanguineus (NA)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Hexabranchidae Genus Hexabranchus Species Hexabranchus sanguineus

South China Sea

DOI: 10.1002/chem.202203858 · Chemistry – A European Journal

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

3.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O2

Molecular Weight:

234.3390 Da

SMILES:

CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)COC3=O

InChIKey:

                        MEGPFBRAROUGQD-NHYWBVRUSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3/t11-,15-/m0/s1

Calculated Properties

ALogP:

3.466 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007819

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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