SCS-C005872

xyloccensin K

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.

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Source Information

Xylocarpus granatum (Mangrove)

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

Sanya

DOI: 10.1016/j.fitote.2022.105407 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

486.6 Da

Threshold ≤ 500

ALogP

3.37

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]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)C3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@]41O

InChIKey:

                        OQQDWKJSAQRSAX-CWRWUGTOSA-N
                        
                    

InChI:

InChI=1S/C27H34O8/c1-23(2)17(10-18(28)32-5)25(4)16-6-8-24(3)21(14-7-9-33-13-14)34-19(29)12-27(24,31)26(16)11-15(20(25)30)22(23)35-26/h7,9,13,15-17,21-22,31H,6,8,10-12H2,1-5H3/t15-,16?,17+,21+,22-,24+,25-,26+,27+/m1/s1

Calculated Properties

ALogP:

3.367 lipophilicity

TPSA:

112.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.7407 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005872

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

Biological Activity Data

No bioactivity data available for this compound.

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