SCS-C005868

methyl angolensate

Pathway: Terpenoids Superclass: Triterpenoids Class: Limonoids

Chemical Structure

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

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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

484.6 Da

Threshold ≤ 500

ALogP

4.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H36O7

Molecular Weight:

484.5890 Da

SMILES:

C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)CC13O[C@H]1CC(=O)C(C)(C)[C@H](CCC(=O)OC)[C@]12C

InChIKey:

                        AVMZVJQBHFYNME-GCEWZQHTSA-N
                        
                    

InChI:

InChI=1S/C28H36O7/c1-16-18-9-11-26(4)24(17-10-12-33-15-17)34-23(31)14-28(16,26)35-21-13-20(29)25(2,3)19(27(18,21)5)7-8-22(30)32-6/h10,12,15,18-19,21,24H,1,7-9,11,13-14H2,2-6H3/t18-,19-,21-,24-,26-,27+,28?/m0/s1

Calculated Properties

ALogP:

4.952 lipophilicity

TPSA:

92.04 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6786 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005868

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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