SCS-C002666

xyloccensin X1

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

544.6 Da

Threshold ≤ 500

ALogP

2.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H36O10

Molecular Weight:

544.5970 Da

SMILES:

COC(=O)[C@@H](OC(C)=O)[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:

                        DBEIKCGJKSRRBJ-BHXNZRRBSA-N
                        
                    

InChI:

InChI=1S/C29H36O10/c1-14(30)38-20(25(34)36-6)21-26(2,3)22(32)16-12-29(35)17(28(21,5)23(16)33)7-9-27(4)18(29)11-19(31)39-24(27)15-8-10-37-13-15/h8,10-11,13,16-17,20-22,24,32,35H,7,9,12H2,1-6H3/t16-,17-,20+,21+,22-,24+,27-,28-,29-/m1/s1

Calculated Properties

ALogP:

2.668 lipophilicity

TPSA:

149.57 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6552 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002666

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: CMNPD16518

Biological Activity Data

No bioactivity data available for this compound.

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