SCS-C003086

tagalsin V

Pathway: Terpenoids Superclass: Diterpenoids Class: Erythroxylane diterpenoids

Chemical Structure

Loading 3D structure...

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

Ceriops tagal (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Malpighiales Family Rhizophoraceae Genus Ceriops Species Ceriops tagal

Hainan Island

DOI: 10.1080/10286020.2015.1121998 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.4 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:

C20H28O3

Molecular Weight:

316.4410 Da

SMILES:

C=C1C(=O)C=C[C@@H]2[C@@]3(C)CC[C@](C)(C(=O)CO)C[C@@H]3CC[C@]12C

InChIKey:

                        PUAJYGOWVDDTFV-IHXHSXLNSA-N
                        
                    

InChI:

InChI=1S/C20H28O3/c1-13-15(22)5-6-16-19(13,3)8-7-14-11-18(2,17(23)12-21)9-10-20(14,16)4/h5-6,14,16,21H,1,7-12H2,2-4H3/t14-,16-,18-,19+,20-/m0/s1

Calculated Properties

ALogP:

3.472 lipophilicity

TPSA:

54.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003086

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Erythroxylane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28382

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds