SCS-C005871
hainangranatumin H
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
758.8 Da
Threshold ≤ 500
ALogP
2.94
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
16
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C38H46O16
Molecular Weight:
758.7700 Da
SMILES:
C=C(OC)[C@@H](OC(C)=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)[C@@H](OC(C)=O)C[C@]6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]2O
InChIKey:
MIFBIBIJKXRYMC-LZANQJQKSA-N
InChI:
InChI=1S/C38H46O16/c1-17(45-10)26(48-19(3)40)27-31(6)16-36-33(27,8)35-14-24(47-18(2)39)32(7)23(13-25(43)50-28(32)22-11-12-46-15-22)37(35,54-34(9,52-35)53-36)30(49-20(4)41)38(36,29(31)44)51-21(5)42/h11-12,15,23-24,26-30,44H,1,13-14,16H2,2-10H3/t23-,24+,26-,27+,28+,29+,30+,31+,32+,33+,34?,35+,36-,37-,38+/m1/s1
Calculated Properties
ALogP:
2.939 lipophilicity
TPSA:
201.79 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
16
Rotatable Bonds:
8
Ring Count:
8
(1 aromatic)
Chiral Centers:
15
Fsp³:
0.7105 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005871
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.