SCS-C007050

hainanxylogranin K

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

570.6 Da

Threshold ≤ 500

ALogP

4.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H38O10

Molecular Weight:

570.6350 Da

SMILES:

COC(=O)C[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:

                        ZVSORUUXPKMWMB-BMBJWGEVSA-N
                        
                    

InChI:

InChI=1S/C31H38O10/c1-16(32)39-27-28(3,4)22(13-23(34)37-7)30(6)20-8-10-29(5)21(12-24(35)40-25(29)18-9-11-38-15-18)19(20)14-31(27,26(30)36)41-17(2)33/h9,11,14-15,20-22,25,27H,8,10,12-13H2,1-7H3/t20-,21?,22-,25-,27-,29+,30+,31-/m0/s1

Calculated Properties

ALogP:

4.268 lipophilicity

TPSA:

135.41 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-C007050

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Enzyme inhibition	inhibition rate	human carboxylesterase 2 (CES2)	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.bioorg.2020.103903 Bioorganic Chemistry

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