SCS-C003656

4,5-epi-10-isothiocyanatoisodauc-6-ene

Pathway: Terpenoids Superclass: Monoterpenoids Class: Menthane monoterpenoids | Monocyclic monoterpenoids

Chemical Structure

Structure of 4,5-epi-10-isothiocyanatoisodauc-6-ene

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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

Axinyssa sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Halichondriidae Genus Axinyssa Species NA

Sanya

DOI: 10.1002/hlca.200890168 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

263.4 Da

Threshold ≤ 500

ALogP

4.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H25NS

Molecular Weight:

263.4500 Da

SMILES:

CC1=C[C@H]2[C@H](C(C)C)CC[C@]2(C)[C@@H](N=C=S)CC1

InChIKey:

                        BNKMTIDTZNEDLS-VGWMRTNUSA-N
                        
                    

InChI:

InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4)14(13)9-12(3)5-6-15(16)17-10-18/h9,11,13-15H,5-8H2,1-4H3/t13-,14-,15-,16-/m0/s1

Calculated Properties

ALogP:

4.886 lipophilicity

TPSA:

12.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003656

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Monoterpenoids

NPClassifier Class:

Menthane monoterpenoids Monocyclic monoterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18016

Biological Activity Data

No bioactivity data available for this compound.

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