SCS-C005863

Hainanxylogranolide D

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

600.7 Da

Threshold ≤ 500

ALogP

3.79

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:

C32H40O11

Molecular Weight:

600.6610 Da

SMILES:

CCC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]3(C)[C@H]4CC[C@]5(C)C(=CC(=O)O[C@H]5c5ccoc5)[C@@]14O[C@@]23O

InChIKey:

                        CBNHZHYZTFMJRV-NEJFQHLESA-N
                        
                    

InChI:

InChI=1S/C32H40O11/c1-8-21(34)41-27-24-26(40-16(2)33)28(3,4)19(13-22(35)38-7)30(6)18-9-11-29(5)20(31(18,27)43-32(24,30)37)14-23(36)42-25(29)17-10-12-39-15-17/h10,12,14-15,18-19,24-27,37H,8-9,11,13H2,1-7H3/t18-,19+,24-,25+,26-,27-,29-,30-,31-,32+/m1/s1

Calculated Properties

ALogP:

3.787 lipophilicity

TPSA:

147.80 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.6875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005863

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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