SCS-C002871

xylomexicanin C

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: 10.1271/bbb.120815 · Bioscience, Biotechnology, and Biochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

568.6 Da

Threshold ≤ 500

ALogP

3.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H36O10

Molecular Weight:

568.6190 Da

SMILES:

C=C(C)C(=O)O[C@H](C1=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C1=O)[C@@]1(O)C(=O)CC[C@]2(C)C1=CC(=O)O[C@H]2c1ccoc1

InChIKey:

                        LVWWSSCJRWZOLM-NLTWLCENSA-N
                        
                    

InChI:

InChI=1S/C31H36O10/c1-16(2)28(36)41-27(19-14-29(4,5)20(12-23(33)38-7)17(3)25(19)35)31(37)21-13-24(34)40-26(18-9-11-39-15-18)30(21,6)10-8-22(31)32/h9,11,13-15,17,20,26-27,37H,1,8,10,12H2,2-7H3/t17-,20-,26+,27-,30-,31+/m1/s1

Calculated Properties

ALogP:

3.743 lipophilicity

TPSA:

146.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5161 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002871

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: CMNPD24315

Biological Activity Data

No bioactivity data available for this compound.

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