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Manglieside E ID: ALA1085531
Cas Number: 190655-17-5
PubChem CID: 46889358
Max Phase: Preclinical
Molecular Formula: C28H38O13
Molecular Weight: 582.60
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Synonyms: Manglieside E | Tortoside B (Manglieside E)|190655-17-5|Manglieside E|CHEMBL1085531|AKOS040735473|FS-8462
Canonical SMILES: COc1cc([C@H]2OC[C@H](Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)cc(OC)c1O
Standard InChI: InChI=1S/C28H38O13/c1-35-17-8-14(9-18(36-2)22(17)31)26-16(10-29)15(12-39-26)5-13-6-19(37-3)27(20(7-13)38-4)41-28-25(34)24(33)23(32)21(11-30)40-28/h6-9,15-16,21,23-26,28-34H,5,10-12H2,1-4H3/t15-,16-,21+,23+,24-,25+,26+,28-/m0/s1
Standard InChI Key: QCRRVIOGKBUFSM-HEZPOBQYSA-N
Molfile:
RDKit 2D
41 44 0 0 0 0 0 0 0 0999 V2000
-3.7171 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 -1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -1.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0038 -2.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -2.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4316 -1.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 0.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0038 0.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 0.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1473 -1.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5767 -1.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 -2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1499 0.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7932 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 -0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2444 0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 1.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0631 2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 2.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8288 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 2.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 2.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 1.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7201 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 0
1 10 1 6
18 21 1 0
3 4 1 0
21 22 1 0
6 11 1 1
16 23 1 0
5 4 1 0
24 23 1 6
24 25 1 0
5 12 1 6
6 5 1 0
12 13 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 24 1 0
13 14 2 0
3 7 1 6
29 30 2 0
14 15 1 0
30 31 1 0
1 2 1 0
31 32 2 0
15 16 2 0
32 33 1 0
7 8 1 0
33 34 2 0
34 29 1 0
27 29 1 1
16 17 1 0
28 41 1 6
1 6 1 0
41 40 1 0
17 18 2 0
33 35 1 0
18 13 1 0
35 36 1 0
2 9 1 1
32 37 1 0
14 19 1 0
31 38 1 0
2 3 1 0
38 39 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 582.60Molecular Weight (Monoisotopic): 582.2312AlogP: 0.14#Rotatable Bonds: 11Polar Surface Area: 185.99Molecular Species: NEUTRALHBA: 13HBD: 6#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 9.30CX Basic pKa: ┄CX LogP: -0.28CX LogD: -0.28Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.21Np Likeness Score: 1.82
References 1. Allen JG, Fotsch C, Babij P.. (2010) Emerging targets in osteoporosis disease modification., 53 (11): [PMID:20218623 ] [10.1021/jm9018756 ]