SCS-C005861

Hainanxylogranolide B

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

542.6 Da

Threshold ≤ 500

ALogP

3.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H34O10

Molecular Weight:

542.5810 Da

SMILES:

COC(=O)C(O)[C@H]1C(C)(C)[C@]2(OC(C)=O)O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1

InChIKey:

                        IGDMXZZXLWVCJV-WGLBIAEWSA-N
                        
                    

InChI:

InChI=1S/C29H34O10/c1-14(30)38-29-16-12-28(39-29)17(27(5,22(16)33)21(25(29,2)3)20(32)24(34)35-6)7-9-26(4)18(28)11-19(31)37-23(26)15-8-10-36-13-15/h8,10-11,13,16-17,20-21,23,32H,7,9,12H2,1-6H3/t16-,17-,20?,21+,23+,26-,27-,28+,29-/m1/s1

Calculated Properties

ALogP:

3.034 lipophilicity

TPSA:

138.57 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.6552 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005861

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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