Susaroyside D
ID: ALA4439156
PubChem CID: 155513644
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/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)cc2)[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(53-34(49)32(33)48)15-51-24(40)12-6-17-3-9-19(10-4-17)52-35-30(46)29(45)26(42)21(55-35)14-50-23(39)11-5-16-1-7-18(38)8-2-16/h1-12,20-22,25-38,41-49H,13-15H2/b11-5+,12-6+/t20-,21-,22-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34?,35-,36+/m1/s1
Standard InChI Key: DIUWOSRCXNDARU-CITVABONSA-N
Molfile:
RDKit 2D
57 61 0 0 0 0 0 0 0 0999 V2000
21.5814 -18.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5803 -19.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2951 -20.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0115 -19.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0087 -18.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2932 -18.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7215 -18.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4376 -18.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1504 -18.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8665 -18.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1473 -17.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5793 -18.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2954 -18.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2964 -19.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0083 -20.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7236 -19.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7225 -18.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0060 -18.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4380 -20.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.4573 -16.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4611 -15.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1774 -14.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8900 -15.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6058 -14.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6100 -14.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8924 -13.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1795 -14.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4368 -18.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2938 -21.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5831 -21.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8708 -21.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8665 -22.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5808 -22.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2994 -22.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1579 -21.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4419 -21.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1505 -22.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0144 -22.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5780 -23.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2869 -20.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3258 -13.6394 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
2 22 1 0
23 22 1 1
23 24 1 0
23 28 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 6
26 30 1 6
27 31 1 1
25 32 1 1
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 38 1 0
17 44 1 0
20 45 1 0
45 46 1 0
45 50 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
47 51 1 1
51 52 1 0
48 53 1 6
50 54 1 6
49 55 1 1
45 56 1 6
41 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: 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: 9.39 | CX Basic pKa: ┄ | CX LogP: -1.51 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 56 | QED Weighted: 0.07 | Np Likeness Score: 1.29 |
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):