SCS-C002637
xylogranatumine G
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Apotirucallane triterpenoids | 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
Dongzhaigang
DOI:
10.1016/j.fitote.2014.06.009
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
602.9 Da
Threshold ≤ 500
ALogP
5.95
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H58O7
Molecular Weight:
602.8530 Da
SMILES:
C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H]4C[C@H]([C@H](O)C(C)(C)O)O[C@H]4OC)[C@]3(C)[C@H](O)C[C@H]2C1(C)C
InChIKey:
RMFJTJFCPZXNPJ-ISTFPIIJSA-N
InChI:
InChI=1S/C36H58O7/c1-11-20(2)30(39)43-28-15-17-35(8)25-14-16-34(7)22(21-18-23(42-31(21)41-10)29(38)33(5,6)40)12-13-24(34)36(25,9)27(37)19-26(35)32(28,3)4/h11,13,21-23,25-29,31,37-38,40H,12,14-19H2,1-10H3/b20-11+/t21-,22-,23+,25+,26-,27+,28+,29-,31+,34-,35+,36-/m0/s1
Calculated Properties
ALogP:
5.950 lipophilicity
TPSA:
105.45 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
6
Ring Count:
5
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.8611 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002637
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Apotirucallane triterpenoids
Limonoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.