SCS-C003160

tagalene 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

Hainan Island

DOI: 10.1016/j.phytol.2017.05.018 · Phytochemistry Letters

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(C(=O)CO)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(CO)=CCC[C@H]23)C1

InChIKey:

                        KHONFVRUJCGDDX-IHXHSXLNSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-18(17(23)13-22)9-10-20(3)14(11-18)7-8-19(2)15(12-21)5-4-6-16(19)20/h5,14,16,21-22H,4,6-13H2,1-3H3/t14-,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-C003160

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: CMNPD29881

Biological Activity Data

No bioactivity data available for this compound.

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