SCS-C005864

Hainanxylogranolide E

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Xylocarpus granatum (Mangrove)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Sapindales Family Meliaceae Genus Xylocarpus Species Xylocarpus granatum

Sanya

DOI: 10.1016/j.fitote.2022.105407 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

584.7 Da

Threshold ≤ 500

ALogP

3.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C32H40O10

Molecular Weight:

584.6620 Da

SMILES:

C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](C(O)C(=O)OC)C1(C)C

InChIKey:

                        RSGQZSGNOMETQP-XVFRKGHHSA-N
                        
                    

InChI:

InChI=1S/C32H40O10/c1-8-16(2)27(36)42-26-18-14-32(38)19(31(6,24(18)35)23(29(26,3)4)22(34)28(37)39-7)9-11-30(5)20(32)13-21(33)41-25(30)17-10-12-40-15-17/h8,10,12-13,15,18-19,22-23,25-26,34,38H,9,11,14H2,1-7H3/b16-8+/t18-,19-,22?,23+,25+,26-,30-,31-,32-/m1/s1

Calculated Properties

ALogP:

3.615 lipophilicity

TPSA:

149.57 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005864

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.

Back to Compounds