SCS-C002877

tagalene G

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

306.4 Da

Threshold ≤ 500

ALogP

4.01

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:

CC1=C(O)C(=O)C[C@@H]2[C@@]3(C)CC[C@](C)(CO)C[C@@H]3CC[C@]12C

InChIKey:

                        BRTDAEHTFOZGBC-WPHMXFNYSA-N
                        
                    

InChI:

InChI=1S/C19H30O3/c1-12-16(22)14(21)9-15-18(12,3)6-5-13-10-17(2,11-20)7-8-19(13,15)4/h13,15,20,22H,5-11H2,1-4H3/t13-,15-,17-,18+,19-/m0/s1

Calculated Properties

ALogP:

4.013 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8421 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002877

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: CMNPD29880

Biological Activity Data

No bioactivity data available for this compound.

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