SCS-C002882

tagalol A

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: 10.1039/c8qo00010g · Org. Chem. Front

Drug-likeness (Lipinski Ro5)

Molecular Weight

274.4 Da

Threshold ≤ 500

ALogP

4.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H30O

Molecular Weight:

274.4480 Da

SMILES:

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

InChIKey:

                        YZDBEYCEEJUJKS-VIUKOLAESA-N
                        
                    

InChI:

InChI=1S/C19H30O/c1-6-17(3)9-10-19(5)14(12-17)7-8-18(4)13(2)15(20)11-16(18)19/h6,14-16,20H,1-2,7-12H2,3-5H3/t14-,15-,16-,17-,18+,19-/m0/s1

Calculated Properties

ALogP:

4.722 lipophilicity

TPSA:

20.23 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-C002882

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: CMNPD31523

Biological Activity Data

No bioactivity data available for this compound.

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