SCS-C002996

xylomexicanin F

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

Chemical Structure

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Source Information

Xylocarpus granatum (Mangrove)

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

Hainan Island

DOI: 10.1016/j.tet.2014.04.062 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

484.5 Da

Threshold ≤ 500

ALogP

3.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H32O8

Molecular Weight:

484.5450 Da

SMILES:

COC(=O)C[C@H]1[C@H](C)C(=O)C(C[C@]2(O)CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)C2=O)=CC1(C)C

InChIKey:

                        NCNXIGWOGVMARV-XNQKSOPVSA-N
                        
                    

InChI:

InChI=1S/C27H32O8/c1-15-18(10-20(28)33-5)25(2,3)12-17(22(15)30)13-27(32)8-7-26(4)19(23(27)31)11-21(29)35-24(26)16-6-9-34-14-16/h6,9,11-12,14-15,18,24,32H,7-8,10,13H2,1-5H3/t15-,18-,24+,26-,27+/m0/s1

Calculated Properties

ALogP:

3.645 lipophilicity

TPSA:

120.11 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002996

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: CMNPD25701

Biological Activity Data

No bioactivity data available for this compound.

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