ID: ALA5289066
Max Phase: Preclinical
Molecular Formula: C54H88O22
Molecular Weight: 1089.28
Associated Items:
Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C54H88O22/c1-22-31(57)34(60)39(65)45(69-22)73-30-19-49(3,4)18-25-24-10-11-28-51(6)14-13-29(52(7,21-56)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-48-43(38(64)37(63)41(74-48)44(67)68)76-47-42(36(62)33(59)26(20-55)71-47)75-46-40(66)35(61)32(58)23(2)70-46/h10,22-23,25-43,45-48,55-66H,11-21H2,1-9H3,(H,67,68)/t22-,23-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1
Standard InChI Key: JVMAPBJQCGSNSC-HEACKYBYSA-N
Molfile:
RDKit 2D
83 91 0 0 0 0 0 0 0 0999 V2000
-2.1578 1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7285 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1407 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7283 1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 3.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9885 2.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9885 2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7033 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7033 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9890 0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 0.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 1.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 0.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9890 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4178 0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4175 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 2.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 4.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 5.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 5.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 4.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 3.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 3.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 1.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7285 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 2.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 3.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 3.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 1.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 -1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7307 -1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4178 -2.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7307 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4178 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4178 0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 -2.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 -2.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -2.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 -3.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 -4.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 -4.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 -5.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -4.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 -4.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -3.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 -4.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
4 3 1 1
4 5 1 0
5 6 1 1
6 7 1 0
5 8 1 0
9 5 1 0
9 10 1 6
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 1
13 15 1 0
15 16 1 6
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 1
19 21 1 0
21 22 1 1
22 23 1 0
24 23 1 0
25 24 1 0
26 25 1 0
27 26 1 0
28 27 1 0
23 28 1 0
27 29 1 6
26 30 1 1
25 31 1 6
24 32 1 6
23 33 1 6
34 21 1 0
35 34 1 0
35 36 1 0
35 37 1 0
38 35 1 0
39 38 1 0
19 39 1 0
39 40 1 1
41 39 1 0
41 15 1 0
42 41 2 0
43 42 1 0
44 43 1 0
13 44 1 0
44 45 1 6
46 44 1 0
46 9 1 0
46 47 1 1
48 46 1 0
49 48 1 0
4 49 1 0
50 2 1 0
50 51 1 0
51 52 1 1
51 53 1 0
53 54 1 6
53 55 1 0
55 56 1 1
56 57 1 0
56 58 2 0
55 59 1 0
59 2 1 0
50 60 1 6
61 60 1 0
61 62 1 6
63 61 1 0
63 64 1 0
64 65 1 1
64 66 1 0
66 67 1 1
66 68 1 0
68 69 1 1
69 70 1 0
68 71 1 0
71 61 1 0
63 72 1 6
73 72 1 0
73 74 1 6
73 75 1 0
76 75 1 0
76 77 1 0
77 78 1 1
77 79 1 0
79 80 1 6
79 81 1 0
81 73 1 0
81 82 1 6
76 83 1 6
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 1089.28 | Molecular Weight (Monoisotopic): 1088.5767 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Xu GB, Xiao YH, Zhang QY, Zhou M, Liao SG.. (2018) Hepatoprotective natural triterpenoids., 145 [PMID:29353722] [10.1016/j.ejmech.2018.01.011] |
Source(1):