ID: ALA4873668
PubChem CID: 164620774
Max Phase: Preclinical
Molecular Formula: C50H74N2O6
Molecular Weight: 799.15
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCNC(=O)c3cc4ccccc4oc3=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C50H74N2O6/c1-45(2)24-26-50(44(57)52-29-17-13-11-9-8-10-12-16-28-51-42(55)34-30-33-18-14-15-19-38(33)58-43(34)56)27-25-48(6)35(36(50)31-45)20-21-40-47(5)32-37(53)41(54)46(3,4)39(47)22-23-49(40,48)7/h14-15,18-20,30,36-37,39-41,53-54H,8-13,16-17,21-29,31-32H2,1-7H3,(H,51,55)(H,52,57)/t36-,37+,39-,40+,41-,47-,48+,49+,50-/m0/s1
Standard InChI Key: WEMBTOUJWAXMHV-FLHGHNPCSA-N
Molfile:
RDKit 2D
61 67 0 0 0 0 0 0 0 0999 V2000
32.2047 -14.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6150 -14.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8883 -13.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1785 -14.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6320 -14.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9289 -15.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9468 -16.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6671 -16.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3708 -16.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3495 -15.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8697 -12.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7056 -12.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4325 -12.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.4538 -13.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7481 -14.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2305 -15.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8210 -14.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4070 -15.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7279 -10.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1457 -10.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5592 -10.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1107 -13.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1107 -14.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8248 -13.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5388 -13.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5353 -14.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2460 -14.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9649 -14.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2531 -13.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9645 -13.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9814 -12.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2584 -12.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6928 -12.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6789 -13.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3813 -13.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1021 -13.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4091 -12.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1116 -12.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8296 -12.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8514 -11.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4246 -11.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3943 -14.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3930 -13.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5314 -12.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9562 -12.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8226 -12.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6707 -14.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8201 -13.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5404 -12.4539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2556 -12.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9734 -12.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6885 -12.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4063 -12.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1216 -12.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8393 -12.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5546 -12.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2723 -12.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9875 -12.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5353 -15.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2531 -14.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4091 -12.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 4 2 0
5 2 1 0
2 3 1 0
3 4 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
3 11 2 0
12 13 1 0
13 14 1 0
14 4 1 0
14 15 2 0
17 16 1 0
18 17 1 0
20 19 1 0
21 20 1 0
22 23 1 0
22 24 1 0
23 17 1 0
17 26 1 0
25 24 1 0
25 26 1 0
25 29 1 0
26 27 1 0
27 28 1 0
28 30 1 0
29 30 1 0
29 32 1 0
30 34 1 0
33 31 2 0
31 32 1 0
33 34 1 0
33 37 1 0
34 35 1 0
35 36 1 0
36 38 1 0
37 38 1 0
37 41 1 0
38 39 1 0
39 40 1 0
40 20 1 0
20 41 1 0
23 42 1 1
22 43 1 6
25 44 1 1
30 45 1 1
38 46 1 1
34 47 1 6
46 48 2 0
46 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 12 1 0
26 59 1 6
29 60 1 6
37 61 1 1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 799.15 | Molecular Weight (Monoisotopic): 798.5547 | AlogP: 9.89 | #Rotatable Bonds: 13 |
| Polar Surface Area: 128.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.61 | CX Basic pKa: 0.75 | CX LogP: 8.80 | CX LogD: 8.80 |
| Aromatic Rings: 2 | Heavy Atoms: 58 | QED Weighted: 0.09 | Np Likeness Score: 1.50 |
| 1. Vega-Granados K, Medina-O'Donnell M, Rivas F, Reyes-Zurita FJ, Martinez A, Alvarez de Cienfuegos L, Lupiañez JA, Parra A.. (2021) Synthesis and Biological Activity of Triterpene-Coumarin Conjugates., 84 (5.0): [PMID:33956447] [10.1021/acs.jnatprod.1c00128] |
Source(1):