SCS-C002785

tagalsin W

Pathway: Terpenoids Superclass: Diterpenoids Class: Erythroxylane diterpenoids

Chemical Structure

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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

290.4 Da

Threshold ≤ 500

ALogP

2.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26O3

Molecular Weight:

290.4030 Da

SMILES:

C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=CC(=O)[C@@]32CO2)C1

InChIKey:

                        WMLYONJBMQORAI-PYCKYVDESA-N
                        
                    

InChI:

InChI=1S/C18H26O3/c1-15(20)8-9-16(2)12(10-15)6-7-17(3)13(16)4-5-14(19)18(17)11-21-18/h4-5,12-13,20H,6-11H2,1-3H3/t12-,13+,15-,16-,17-,18-/m0/s1

Calculated Properties

ALogP:

2.868 lipophilicity

TPSA:

49.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002785

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: CMNPD28383

Biological Activity Data

No bioactivity data available for this compound.

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