SCS-C003296

xylogranatin P

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

Chemical Structure

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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

570.6 Da

Threshold ≤ 500

ALogP

5.99

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:

C31H38O10

Molecular Weight:

570.6350 Da

SMILES:

COC(=O)C[C@@H]1[C@@H](C)c2oc(C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CCC(=O)O)cc2[C@H](OC(=O)C(C)C)C1(C)C

InChIKey:

                        JEISURNDJJEINR-XTTGJLBUSA-N
                        
                    

InChI:

InChI=1S/C31H38O10/c1-16(2)29(36)41-28-19-12-22(39-26(19)17(3)20(30(28,4)5)13-24(34)37-7)21-14-25(35)40-27(18-9-11-38-15-18)31(21,6)10-8-23(32)33/h9,11-12,14-17,20,27-28H,8,10,13H2,1-7H3,(H,32,33)/t17-,20-,27+,28+,31-/m1/s1

Calculated Properties

ALogP:

5.988 lipophilicity

TPSA:

142.48 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.5484 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003296

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: CMNPD18543

Biological Activity Data

No bioactivity data available for this compound.

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