SCS-C007055

hainanxylogranin Q

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

600.6 Da

Threshold ≤ 500

ALogP

2.22

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:

C31H36O12

Molecular Weight:

600.6170 Da

SMILES:

COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)[C@@](O)([C@H]4O[C@]5(C)O[C@@]6(CC[C@]7(C)C(=CC(=O)O[C@H]7c7ccoc7)[C@@]46O5)[C@]13C)[C@H]2OC(C)=O

InChIKey:

                        WRCKCNCPGWLYTC-AVMPZFIOSA-N
                        
                    

InChI:

InChI=1S/C31H36O12/c1-15(32)39-22-25(3)14-28(35)26(4,17(25)11-19(33)37-6)29-9-8-24(2)18(12-20(34)40-21(24)16-7-10-38-13-16)31(29)23(30(22,28)36)41-27(5,42-29)43-31/h7,10,12-13,17,21-23,35-36H,8-9,11,14H2,1-6H3/t17-,21-,22-,23+,24+,25+,26+,27+,28+,29-,30-,31+/m0/s1

Calculated Properties

ALogP:

2.218 lipophilicity

TPSA:

160.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

8 (1 aromatic)

Chiral Centers:

Fsp³:

0.7097 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007055

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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