Susaroyside E
ID: ALA4469051
PubChem CID: 155533089
Max Phase: Preclinical
Molecular Formula: C36H44O21
Molecular Weight: 812.73
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C36H44O21/c37-12-21-28(45)33(50)36(15-38,56-21)57-35-32(49)30(47)27(44)23(55-35)14-52-25(42)10-5-17-3-8-20(19(40)11-17)53-34-31(48)29(46)26(43)22(54-34)13-51-24(41)9-4-16-1-6-18(39)7-2-16/h1-11,21-23,26-35,37-40,43-50H,12-15H2/b9-4+,10-5+/t21-,22-,23-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36+/m1/s1
Standard InChI Key: UBOPXJYBJWAIMO-RKNNKXOWSA-N
Molfile:
RDKit 2D
57 61 0 0 0 0 0 0 0 0999 V2000
36.3107 -19.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3095 -20.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0243 -20.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7407 -20.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7379 -19.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0225 -19.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4508 -19.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1668 -19.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8797 -19.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5957 -19.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.8766 -18.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.3087 -19.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0246 -19.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0256 -20.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7376 -20.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.4529 -20.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.4518 -19.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7353 -19.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.1674 -20.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.7376 -21.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.3118 -20.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0241 -21.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.5947 -20.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.8806 -20.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8852 -19.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.1752 -19.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4579 -19.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4553 -20.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1699 -20.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1695 -21.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.7454 -19.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.7391 -20.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.1789 -18.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4664 -18.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4701 -17.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7576 -16.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.1865 -16.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1903 -15.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9066 -15.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6192 -15.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3350 -15.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3393 -14.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6217 -14.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9087 -14.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0550 -14.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.1661 -19.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.1658 -18.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.8284 -17.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.5732 -17.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.7482 -17.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.4937 -17.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7097 -18.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.2629 -16.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.8746 -18.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.8733 -19.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.0579 -16.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8785 -16.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
10 12 1 0
13 12 1 1
13 14 1 0
13 18 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 6
15 20 1 1
14 21 1 6
3 22 1 0
2 23 1 0
24 23 1 1
24 25 1 0
24 29 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 6
27 31 1 6
28 32 1 1
26 33 1 1
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 39 1 0
42 45 1 0
17 46 1 6
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 47 1 0
51 52 1 1
50 53 1 6
47 54 1 6
54 55 1 0
49 56 1 1
56 57 1 0
M ENDAlternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: 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 |
|---|
Biocomponents
Calculated Properties
| Molecular Weight: 812.73 | Molecular Weight (Monoisotopic): 812.2375 | AlogP: -4.28 | #Rotatable Bonds: 14 |
| Polar Surface Area: 341.51 | Molecular Species: NEUTRAL | HBA: 21 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.21 | CX Basic pKa: ┄ | CX LogP: -1.64 | CX LogD: -1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 57 | QED Weighted: 0.06 | Np Likeness Score: 1.33 |
References
| 1. Shao SY, Yang YN, Feng ZM, Jiang JS, Zhang PC.. (2019) Anti-inflammatory phenylpropanoid glycosides from the fruits of Forsythia suspensa., 29 (19): [PMID:31473042] [10.1016/j.bmcl.2019.126635] |
Source
Source(1):