SCS-C007057
hainanxylogranin T
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
South China Sea
DOI:
10.1016/j.bioorg.2020.103903
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
686.8 Da
Threshold ≤ 500
ALogP
3.89
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:
C36H46O13
Molecular Weight:
686.7510 Da
SMILES:
CCC(C)C(=O)O[C@H]1[C@@]2(C)C[C@@]34OC5(C)O[C@]6([C@@H]7CC(=O)O[C@@H](c8ccoc8)[C@]7(C)CC[C@]6(O5)[C@]3(C)[C@H]2CC(=O)OC)[C@H](OC(C)=O)[C@@]14O
InChIKey:
MDDOSYWYXCFTQK-AUUMUTRMSA-N
InChI:
InChI=1S/C36H46O13/c1-9-18(2)26(40)46-27-30(5)17-34-31(6,21(30)14-23(38)42-8)33-12-11-29(4)22(15-24(39)45-25(29)20-10-13-43-16-20)36(33,49-32(7,47-33)48-34)28(35(27,34)41)44-19(3)37/h10,13,16,18,21-22,25,27-28,41H,9,11-12,14-15,17H2,1-8H3/t18?,21-,22+,25-,27-,28+,29+,30-,31-,32?,33-,34+,35-,36+/m0/s1
Calculated Properties
ALogP:
3.894 lipophilicity
TPSA:
166.26 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
13
Rotatable Bonds:
7
Ring Count:
8
(1 aromatic)
Chiral Centers:
14
Fsp³:
0.7778 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007057
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.