SCS-C002632

xylogranatopyridine B

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Xylocarpus granatum (Mangrove)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Sapindales Family Meliaceae Genus Xylocarpus Species Xylocarpus granatum

Dongzhaigang

DOI: 10.1016/j.tet.2014.07.027 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

463.5 Da

Threshold ≤ 500

ALogP

4.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H29NO6

Molecular Weight:

463.5300 Da

SMILES:

COC(=O)C[C@@H]1[C@@H](C)C(=O)c2cc3c(nc2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@H]1c1ccoc1

InChIKey:

                        IAXSBLMYZFTUQB-VNUVRQLYSA-N
                        
                    

InChI:

InChI=1S/C27H29NO6/c1-14-18(11-21(29)32-5)26(2,3)24-17(23(14)31)10-16-19-12-22(30)34-25(15-7-9-33-13-15)27(19,4)8-6-20(16)28-24/h7,9-10,12-14,18,25H,6,8,11H2,1-5H3/t14-,18-,25+,27-/m1/s1

Calculated Properties

ALogP:

4.598 lipophilicity

TPSA:

95.70 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.4815 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002632

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Limonoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25698

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds