SCS-C002997

tagalene D

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.fitote.2015.04.016 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

286.5 Da

Threshold ≤ 500

ALogP

5.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H30O

Molecular Weight:

286.4590 Da

SMILES:

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

InChIKey:

                        MDIDFLCXZWKRFA-XCZFOBESSA-N
                        
                    

InChI:

InChI=1S/C20H30O/c1-5-18(2)11-12-20(4)15(13-18)9-10-19(3)16(14-21)7-6-8-17(19)20/h5,7,14-15,17H,1,6,8-13H2,2-4H3/t15-,17-,18-,19+,20-/m0/s1

Calculated Properties

ALogP:

5.321 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002997

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: CMNPD27084

Biological Activity Data

No bioactivity data available for this compound.

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