SCS-C003262

tagalon A

Pathway: Terpenoids Superclass: Diterpenoids Class: Pimarane and Isopimarane 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: 10.1016/j.fitote.2017.09.019 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.5 Da

Threshold ≤ 500

ALogP

3.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

C[C@]1(CO)CCC[C@]2(C)[C@H]3CC[C@](C)(C(=O)CO)C=C3CC[C@@H]12

InChIKey:

                        UZMHSOXTTHVKPU-FLFBIERCSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-18(17(23)12-21)10-7-15-14(11-18)5-6-16-19(2,13-22)8-4-9-20(15,16)3/h11,15-16,21-22H,4-10,12-13H2,1-3H3/t15-,16-,18-,19+,20+/m0/s1

Calculated Properties

ALogP:

3.489 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003262

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Pimarane and Isopimarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31524

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds