SCS-C005862
Hainanxylogranolide C
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Limonoids
Glycoside
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
Sanya
DOI:
10.1016/j.fitote.2022.105407
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
672.7 Da
Threshold ≤ 500
ALogP
3.57
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
13
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C35H44O13
Molecular Weight:
672.7240 Da
SMILES:
COC(=O)C(OC(C)=O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(=O)C(C)C)[C@@]34O[C@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1
InChIKey:
DTROJYQURDFPSR-KQZYVAJNSA-N
InChI:
InChI=1S/C35H44O13/c1-16(2)29(39)47-28-23-27(45-18(4)37)31(5,6)25(24(30(40)42-9)44-17(3)36)33(8)20-10-12-32(7)21(34(20,28)48-35(23,33)41)14-22(38)46-26(32)19-11-13-43-15-19/h11,13-16,20,23-28,41H,10,12H2,1-9H3/t20-,23-,24?,25+,26+,27-,28-,32-,33-,34-,35+/m1/s1
Calculated Properties
ALogP:
3.574 lipophilicity
TPSA:
174.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
13
Rotatable Bonds:
7
Ring Count:
6
(1 aromatic)
Chiral Centers:
11
Fsp³:
0.6857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005862
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Limonoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.