Susaroyside B
ID: ALA4440427
PubChem CID: 155514501
Max Phase: Preclinical
Molecular Formula: C36H44O20
Molecular Weight: 796.73
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C36H44O20/c37-13-20-25(41)28(44)31(47)36(54-20)56-33-27(43)22(52-34(49)32(33)48)15-51-24(40)11-8-17-6-9-19(18(38)12-17)53-35-30(46)29(45)26(42)21(55-35)14-50-23(39)10-7-16-4-2-1-3-5-16/h1-12,20-22,25-38,41-49H,13-15H2/b10-7+,11-8+/t20-,21-,22-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34?,35-,36+/m1/s1
Standard InChI Key: GSTNVVGQJCJHDW-AZPRSEAQSA-N
Molfile:
RDKit 2D
57 61 0 0 0 0 0 0 0 0999 V2000
34.1812 -6.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1800 -7.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8949 -8.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6112 -7.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6084 -6.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8930 -6.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3213 -6.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0373 -6.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7502 -6.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4662 -6.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.7471 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.1791 -6.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8951 -6.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8961 -7.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.6080 -8.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.3234 -7.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.3223 -6.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.6058 -6.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.0378 -8.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.6080 -8.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.1822 -8.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.8947 -8.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4653 -8.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.7511 -7.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7558 -6.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0458 -6.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3285 -6.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3259 -7.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0404 -8.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0400 -8.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6159 -6.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6097 -8.0906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0495 -5.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3370 -5.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.3407 -4.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6282 -3.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0571 -3.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0608 -3.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7772 -2.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4897 -3.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2056 -2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2098 -1.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4922 -1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7793 -1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0365 -6.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.8936 -9.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1829 -8.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.4705 -9.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4663 -10.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1805 -10.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8991 -10.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7577 -8.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0416 -9.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.7502 -10.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.6141 -10.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.1777 -11.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.8867 -8.4831 0.0000 H 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
17 45 1 0
20 46 1 0
46 47 1 0
46 51 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
48 52 1 1
52 53 1 0
49 54 1 6
51 55 1 6
50 56 1 1
46 57 1 6
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: 796.73 | Molecular Weight (Monoisotopic): 796.2426 | AlogP: -3.98 | #Rotatable Bonds: 13 |
| Polar Surface Area: 321.28 | Molecular Species: NEUTRAL | HBA: 20 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.66 | CX Basic pKa: ┄ | CX LogP: -1.51 | CX LogD: -1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 56 | QED Weighted: 0.07 | Np Likeness Score: 1.35 |
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):