SCS-C002619
30-O-tigloylhainangranatumin J
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
582.6 Da
Threshold ≤ 500
ALogP
4.13
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H38O10
Molecular Weight:
582.6460 Da
SMILES:
C/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)CC[C@]2(C)C(=CC(=O)O[C@H]2c2ccoc2)C1=O
InChIKey:
KUUJWQFPPCMYSL-BYDGBODWSA-N
InChI:
InChI=1S/C32H38O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-23(33)39-7)18(3)25(20)35)32(38)11-10-31(6)22(26(32)36)14-24(34)41-27(31)19-9-12-40-16-19/h8-9,12,14-16,18,21,27-28,38H,10-11,13H2,1-7H3/b17-8+/t18-,21-,27+,28-,31-,32-/m1/s1
Calculated Properties
ALogP:
4.133 lipophilicity
TPSA:
146.41 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
10
Rotatable Bonds:
7
Ring Count:
4
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.5312 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002619
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.