SCS-C002689

tagalsin R

Pathway: Terpenoids Superclass: Diterpenoids Class: Norpimarane and Norisopimarane 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

Wenchang

DOI: 10.1021/np100484w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.4 Da

Threshold ≤ 500

ALogP

4.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H28O4

Molecular Weight:

320.4290 Da

SMILES:

C[C@]1(C(=O)O)CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C/O)C(=O)CC[C@H]23)C1

InChIKey:

                        AJXRWZCVCLQXAV-IBDIHCAMSA-N
                        
                    

InChI:

InChI=1S/C19H28O4/c1-17(16(22)23)8-9-18(2)12(10-17)6-7-19(3)13(11-20)14(21)4-5-15(18)19/h11-12,15,20H,4-10H2,1-3H3,(H,22,23)/b13-11+/t12-,15+,17-,18-,19+/m0/s1

Calculated Properties

ALogP:

4.105 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7895 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002689

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Norpimarane and Norisopimarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20633

Biological Activity Data

No bioactivity data available for this compound.

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