SCS-C002667

xyloccensin X2

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

Chemical Structure

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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

Wenchang

DOI: 10.1515/znb-2006-0520 · Zeitschrift für Naturforschung B

Drug-likeness (Lipinski Ro5)

Molecular Weight

486.6 Da

Threshold ≤ 500

ALogP

3.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H34O8

Molecular Weight:

486.5610 Da

SMILES:

COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O

InChIKey:

                        URWRDOZLVNFETF-FRMGCPDPSA-N
                        
                    

InChI:

InChI=1S/C27H34O8/c1-24(2)17(10-19(28)33-5)26(4)16-6-8-25(3)18(27(16,32)12-15(21(24)30)22(26)31)11-20(29)35-23(25)14-7-9-34-13-14/h7,9,11,13,15-17,21,23,30,32H,6,8,10,12H2,1-5H3/t15-,16+,17-,21+,23-,25+,26+,27+/m0/s1

Calculated Properties

ALogP:

3.127 lipophilicity

TPSA:

123.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002667

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: CMNPD16519

Biological Activity Data

No bioactivity data available for this compound.

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