SCS-C007960

tagalsin H

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

South China Sea

DOI: 10.1021/np100484w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.4 Da

Threshold ≤ 500

ALogP

4.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H30O3

Molecular Weight:

306.4460 Da

SMILES:

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

InChIKey:

                        ZWZOZRNYABZXCN-JAQSECSASA-N
                        
                    

InChI:

InChI=1S/C19H30O3/c1-6-17(3)9-10-19(5)14(12-17)7-8-18(4,13(2)20)15(19)11-16(21)22/h6,14-15H,1,7-12H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-/m0/s1

Calculated Properties

ALogP:

4.465 lipophilicity

TPSA:

54.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7895 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007960

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

Biological Activity Data

No bioactivity data available for this compound.

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