SCS-C003058

tagalene J

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: 10.1002/cbdv.201700563 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.4 Da

Threshold ≤ 500

ALogP

3.19

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

InChIKey:

                        IFCMZVFXUVVGRV-VONVPYQZSA-N
                        
                    

InChI:

InChI=1S/C19H28O4/c1-17(15(22)11-20)8-9-18(2)12(10-17)6-7-19(3)14(18)5-4-13(21)16(19)23/h4,12,14,20-21H,5-11H2,1-3H3/t12-,14+,17-,18-,19-/m0/s1

Calculated Properties

ALogP:

3.192 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-C003058

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: CMNPD31531

Biological Activity Data

No bioactivity data available for this compound.

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