SCS-C005860
Hainanxylogranolide A
Pathway: Terpenoids
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
509.6 Da
Threshold ≤ 500
ALogP
3.04
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H31NO8
Molecular Weight:
509.5550 Da
SMILES:
CCO[C@H]1c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@H]1C1=CC(=O)OC1O
InChIKey:
JKKANAMWFJSDEH-DCMHFKBSSA-N
InChI:
InChI=1S/C28H31NO8/c1-6-34-23-14-9-13-16-11-20(31)35-24(15-10-19(30)36-25(15)33)27(16,4)8-7-17(13)29-22(14)28(5)18(26(23,2)3)12-21(32)37-28/h9-11,18,23-25,33H,6-8,12H2,1-5H3/t18-,23-,24-,25?,27+,28-/m0/s1
Calculated Properties
ALogP:
3.040 lipophilicity
TPSA:
121.25 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
3
Ring Count:
6
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005860
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Angiogenesis modulation | — | HUVECs tube formation | anti-angiogenic (not active in paper for this cpd) | 10.1016/j.fitote.2022.105407 Fitoterapia |