SCS-C005869
xyloccensin S
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
Sanya
DOI:
10.1016/j.fitote.2022.105407
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
716.7 Da
Threshold ≤ 500
ALogP
1.30
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
16
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C35H40O16
Molecular Weight:
716.6890 Da
SMILES:
COC(=O)[C@@H](O)C1[C@]2(C)[C@]3(O)C[C@]1(C)[C@H](OC(C)=O)[C@]3(OC(C)=O)[C@H]1OC3(C)O[C@@]24C[C@H](OC(C)=O)[C@]2(C)C(=CC(=O)O[C@H]2c2ccoc2)[C@@]14O3
InChIKey:
OYXNCSDIMIKPHP-GSSOFQTFSA-N
InChI:
InChI=1S/C35H40O16/c1-15(36)45-20-12-33-30(6)23(22(40)25(41)43-8)28(4)14-32(30,42)35(48-17(3)38,26(28)46-16(2)37)27-34(33,51-31(7,49-27)50-33)19-11-21(39)47-24(29(19,20)5)18-9-10-44-13-18/h9-11,13,20,22-24,26-27,40,42H,12,14H2,1-8H3/t20-,22-,23?,24-,26-,27-,28-,29-,30+,31?,32+,33-,34+,35-/m0/s1
Calculated Properties
ALogP:
1.301 lipophilicity
TPSA:
212.79 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
16
Rotatable Bonds:
6
Ring Count:
8
(1 aromatic)
Chiral Centers:
14
Fsp³:
0.6857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005869
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.