SCS-C005661
asterolloside
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
Asterias rollestoni
(NA)
Kingdom
Metazoa
Phylum
Echinodermata
Class
Asteroidea
Order
Forcipulatida
Family
Asteriidae
Genus
Asterias
Species
Asterias rollestoni
Guangzhou
DOI:
10.1016/j.tetlet.2015.09.019
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
584.6 Da
Threshold ≤ 500
ALogP
-4.48
Threshold ≤ 5
H-Bond Donors
9
Threshold ≤ 5
H-Bond Acceptors
16
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C24H40O16
Molecular Weight:
584.5680 Da
SMILES:
C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C=C(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)O[C@@H]3C)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey:
IOWWJYBMWUCSGI-YDFBXLDKSA-N
InChI:
InChI=1S/C24H40O16/c1-6-10(5-11(21(33)34-6)39-22-18(31)15(28)12(25)7(2)35-22)38-24-20(17(30)14(27)9(4)37-24)40-23-19(32)16(29)13(26)8(3)36-23/h5-10,12-33H,1-4H3/t6-,7-,8-,9-,10+,12-,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24+/m1/s1
Calculated Properties
ALogP:
-4.484 lipophilicity
TPSA:
246.68 Ų polar surface area
H-Bond Donors:
9
H-Bond Acceptors:
16
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
18
Fsp³:
0.9167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005661
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.