SCS-C002665

xyloccensin W

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: 10.1002/mrc.1713 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

544.6 Da

Threshold ≤ 500

ALogP

2.91

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[C@H]1C(C)(C)[C@@H]2O[C@@]34[C@H](OC(C)=O)[C@H]2C(=O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@]41O

InChIKey:

                        IKMMHMVDQZYOPF-IMOFARKVSA-N
                        
                    

InChI:

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

Calculated Properties

ALogP:

2.909 lipophilicity

TPSA:

138.57 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.7241 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002665

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: CMNPD16517

Biological Activity Data

No bioactivity data available for this compound.

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