SCS-C002686

tagalsin O

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

Wenchang

DOI: 10.1177/1934578x1000500103 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.4 Da

Threshold ≤ 500

ALogP

5.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H28O

Molecular Weight:

284.4430 Da

SMILES:

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

InChIKey:

                        IFQOXYBOGBKXMZ-XCZFOBESSA-N
                        
                    

InChI:

InChI=1S/C20H28O/c1-6-18(3)11-12-20(5)15(13-18)9-10-19(4)14(2)16(21)7-8-17(19)20/h6-8,15,17H,1-2,9-13H2,3-5H3/t15-,17-,18-,19+,20-/m0/s1

Calculated Properties

ALogP:

5.096 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002686

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: CMNPD20630

Biological Activity Data

No bioactivity data available for this compound.

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