SCS-C003194

xylogranatin M

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

Hainan Island

DOI: 10.1002/chem.200700663 · Chemistry – A European Journal

Drug-likeness (Lipinski Ro5)

Molecular Weight

556.6 Da

Threshold ≤ 500

ALogP

5.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C30H36O10

Molecular Weight:

556.6080 Da

SMILES:

COC(=O)CC[C@]1(C)C(c2cc3c(o2)[C@H](C)[C@@H](CC(=O)OC)C(C)(C)[C@H]3OC(C)=O)=CC(=O)O[C@H]1c1ccoc1

InChIKey:

                        JYIHRWVZYRQUSA-AMWMOWSRSA-N
                        
                    

InChI:

InChI=1S/C30H36O10/c1-16-20(13-24(33)36-7)29(3,4)28(38-17(2)31)19-12-22(39-26(16)19)21-14-25(34)40-27(18-9-11-37-15-18)30(21,5)10-8-23(32)35-6/h9,11-12,14-16,20,27-28H,8,10,13H2,1-7H3/t16-,20-,27+,28+,30-/m1/s1

Calculated Properties

ALogP:

5.440 lipophilicity

TPSA:

131.48 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003194

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: CMNPD18540

Biological Activity Data

No bioactivity data available for this compound.

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