SCS-C005873

hainanxylogranin C

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids Glycoside

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

Sanya

DOI: 10.1016/j.fitote.2022.105407 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

576.6 Da

Threshold ≤ 500

ALogP

0.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C29H36O12

Molecular Weight:

576.5950 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](C2=CC(=O)O[C@@H]2O)OC(=O)C[C@@]41O

InChIKey:

                        SSMFRNISZAWZIK-HBSUAUPXSA-N
                        
                    

InChI:

InChI=1S/C29H36O12/c1-12(30)38-23-19-20(34)27(5)14-7-8-26(4)21(13-9-17(32)40-24(13)35)39-18(33)11-28(26,36)29(14,23)41-22(19)25(2,3)15(27)10-16(31)37-6/h9,14-15,19,21-24,35-36H,7-8,10-11H2,1-6H3/t14-,15+,19-,21+,22-,23-,24+,26+,27-,28+,29-/m1/s1

Calculated Properties

ALogP:

0.745 lipophilicity

TPSA:

171.96 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.7586 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005873

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Limonoids

Glycoside:

Yes

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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