Susaroyside C
ID: ALA4438168
PubChem CID: 155513083
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]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/C36H44O21/c37-12-20-25(42)28(45)31(48)36(55-20)57-33-27(44)22(53-34(50)32(33)49)14-52-24(41)10-5-16-3-8-19(18(39)11-16)54-35-30(47)29(46)26(43)21(56-35)13-51-23(40)9-4-15-1-6-17(38)7-2-15/h1-11,20-22,25-39,42-50H,12-14H2/b9-4+,10-5+/t20-,21-,22-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34?,35-,36+/m1/s1
Standard InChI Key: UNWWEKRLOAJWDH-SXFPDPMXSA-N
Molfile:
RDKit 2D
58 62 0 0 0 0 0 0 0 0999 V2000
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6.1098 -19.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8246 -20.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5410 -19.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5382 -18.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8228 -18.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2511 -18.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9671 -18.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6800 -18.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8259 -19.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5379 -20.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2531 -19.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2667 -17.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5579 -16.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.7069 -14.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4195 -15.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1354 -14.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4219 -13.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7090 -14.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8233 -21.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1127 -21.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4004 -21.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 -22.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1104 -22.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8290 -22.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6874 -21.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9715 -21.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6801 -22.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5439 -22.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1075 -23.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8164 -20.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8554 -13.6269 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
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
42 58 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: 13 |
| 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: -1.81 | CX LogD: -1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 57 | QED Weighted: 0.07 | Np Likeness Score: 1.41 |
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):