SCS-C002643
9-O-methyl xylogranatin R
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.
Source Information
Xylocarpus granatum
(Mangrove)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Sapindales
Family
Meliaceae
Genus
Xylocarpus
Species
Xylocarpus granatum
Dongzhaigang
DOI:
10.1038/srep33908
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
514.6 Da
Threshold ≤ 500
ALogP
4.07
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H34O9
Molecular Weight:
514.5710 Da
SMILES:
COC(=O)CC[C@]1(C)C(C(=O)CC2=CC(C)(C)[C@H](CC(=O)OC)[C@@H](C)C2=O)=CC(=O)O[C@H]1c1ccoc1
InChIKey:
XKLXMEAYSRQCMQ-IYYSVLAGSA-N
InChI:
InChI=1S/C28H34O9/c1-16-19(12-23(31)35-6)27(2,3)14-18(25(16)33)11-21(29)20-13-24(32)37-26(17-8-10-36-15-17)28(20,4)9-7-22(30)34-5/h8,10,13-16,19,26H,7,9,11-12H2,1-6H3/t16-,19-,26+,28-/m1/s1
Calculated Properties
ALogP:
4.073 lipophilicity
TPSA:
126.18 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
9
Rotatable Bonds:
9
Ring Count:
3
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.5357 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002643
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Limonoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.