SCS-C003064

hainangranatumin C

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

Hainan Island

DOI: 10.1021/np100395w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

556.6 Da

Threshold ≤ 500

ALogP

3.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H36O10

Molecular Weight:

556.6080 Da

SMILES:

CCC(=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:

                        IGMRBIFWKVCNOA-IUYJXZCKSA-N
                        
                    

InChI:

InChI=1S/C30H36O10/c1-7-22(32)39-27(18-14-28(3,4)19(12-23(33)37-6)16(2)25(18)35)30(36)20-13-24(34)40-26(17-9-11-38-15-17)29(20,5)10-8-21(30)31/h9,11,13-16,19,26-27,36H,7-8,10,12H2,1-6H3/t16-,19-,26+,27-,29-,30+/m1/s1

Calculated Properties

ALogP:

3.577 lipophilicity

TPSA:

146.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003064

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: CMNPD20641

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds