SCS-C007061

hainanxylogranin J

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

South China Sea

DOI: 10.1016/j.bioorg.2020.103903 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

586.6 Da

Threshold ≤ 500

ALogP

3.24

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:

C31H38O11

Molecular Weight:

586.6340 Da

SMILES:

COC(=O)C(O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(OC(C)=O)C=C3C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O

InChIKey:

                        MRLXLYQDODIHRT-BFXCZYGDSA-N
                        
                    

InChI:

InChI=1S/C31H38O11/c1-15(32)40-27-28(3,4)23(22(35)25(36)38-7)30(6)19-8-10-29(5)20(12-21(34)41-24(29)17-9-11-39-14-17)18(19)13-31(27,26(30)37)42-16(2)33/h9,11,13-14,19-20,22-24,27,35H,8,10,12H2,1-7H3/t19-,20?,22?,23-,24-,27-,29+,30+,31-/m0/s1

Calculated Properties

ALogP:

3.239 lipophilicity

TPSA:

155.64 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6452 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007061

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

Biological Activity Data

No bioactivity data available for this compound.

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