ID: ALA2289057
PubChem CID: 14055040
Max Phase: Preclinical
Molecular Formula: C30H57N5O21
Molecular Weight: 823.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@H](O[C@H]5[C@H](O)[C@@H](N)C(O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C30H57N5O21/c31-11-18(43)22(7(2-37)48-26(11)47)53-28-13(33)20(45)24(9(4-39)50-28)55-30-15(35)21(46)25(10(5-40)52-30)56-29-14(34)19(44)23(8(3-38)51-29)54-27-12(32)17(42)16(41)6(1-36)49-27/h6-30,36-47H,1-5,31-35H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+,30+/m1/s1
Standard InChI Key: SNRMXXMATSAYCF-PPHBKGJPSA-N
Molfile:
RDKit 2D
56 60 0 0 0 0 0 0 0 0999 V2000
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15.0151 -10.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0294 -11.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7423 -11.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4440 -11.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4368 -10.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1625 -11.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7023 -9.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4069 -8.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7472 -12.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3236 -11.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2967 -9.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8870 -10.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8756 -11.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5793 -11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2943 -11.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3057 -10.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.4167 -10.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2040 -7.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9104 -7.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6228 -7.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6358 -6.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9294 -5.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2100 -6.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9426 -5.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4888 -7.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3536 -5.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3292 -7.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5226 -5.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2367 -4.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2472 -3.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5508 -3.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8326 -3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8149 -4.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1286 -3.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5121 -5.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7951 -6.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5649 -2.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9654 -3.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7653 -7.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 1
1 8 1 1
8 9 1 0
4 10 1 6
3 11 1 1
2 12 1 6
13 14 1 0
13 18 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 1
13 20 1 1
20 21 1 0
16 22 1 6
15 23 1 1
14 7 1 6
24 25 1 0
24 29 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 1
24 31 1 1
31 32 1 0
27 33 1 6
26 34 1 1
25 19 1 6
35 36 1 0
35 40 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 1
35 42 1 1
38 43 1 6
37 44 1 1
36 30 1 6
45 46 1 0
45 50 1 0
46 47 1 0
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45 52 1 1
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48 54 1 6
47 55 1 1
46 41 1 6
42 56 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 823.80 | Molecular Weight (Monoisotopic): 823.3546 | AlogP: -12.09 | #Rotatable Bonds: 13 |
| Polar Surface Area: 455.93 | Molecular Species: BASE | HBA: 26 | HBD: 17 |
| #RO5 Violations: 3 | HBA (Lipinski): 26 | HBD (Lipinski): 22 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 9.06 | CX LogP: -10.55 | CX LogD: -15.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 56 | QED Weighted: 0.08 | Np Likeness Score: 0.74 |
| 1. MIYAGAWA H, ISHIHARA A, KUWAHARA Y, UENO T, MAYAMA S. (1996) Comparative Studies of Elicitors That Induce Phytoalexin in Oats, 21 (2): [10.1584/jpestics.21.203] |
Source(1):