SCS-C002692

tagalsin U

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: 10.1021/np100484w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.5 Da

Threshold ≤ 500

ALogP

3.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

C=C1C(=O)CC[C@@H]2[C@@]3(C)CC[C@](C)(C(O)CO)C[C@@H]3CC[C@]12C

InChIKey:

                        IEFOVVVAKRWGFT-PHJAUKBRSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-13-15(22)5-6-16-19(13,3)8-7-14-11-18(2,17(23)12-21)9-10-20(14,16)4/h14,16-17,21,23H,1,5-12H2,2-4H3/t14-,16-,17?,18-,19+,20-/m0/s1

Calculated Properties

ALogP:

3.488 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002692

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: CMNPD20636

Biological Activity Data

No bioactivity data available for this compound.

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