SCS-C002881

3-oxoaxisonitrile-3

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Acorane sesquiterpenoids | Spiroaxane sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Acanthella sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Bubarida Family Dictyonellidae Genus Acanthella Species NA

Hainan Island

DOI: 10.1080/10286020410001721096 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

245.4 Da

Threshold ≤ 500

ALogP

3.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H23NO

Molecular Weight:

245.3660 Da

SMILES:

[C-]#[N+][C@@H]1[C@H](C(C)C)CC[C@@H](C)[C@@]12C=C(C)C(=O)C2

InChIKey:

                        FUHMIZZJJKOJKY-CLWVCHIJSA-N
                        
                    

InChI:

InChI=1S/C16H23NO/c1-10(2)13-7-6-12(4)16(15(13)17-5)8-11(3)14(18)9-16/h8,10,12-13,15H,6-7,9H2,1-4H3/t12-,13+,15-,16+/m1/s1

Calculated Properties

ALogP:

3.882 lipophilicity

TPSA:

21.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002881

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Acorane sesquiterpenoids Spiroaxane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16036

Biological Activity Data

No bioactivity data available for this compound.

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