ID: ALA4464728
PubChem CID: 155530425
Max Phase: Preclinical
Molecular Formula: C35H50O15
Molecular Weight: 710.77
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@]12C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1[C@@]1(CO)O[C@H]1[C@H]2OC(=O)/C(C)=C/CC/C(C)=C/CO
Standard InChI: InChI=1S/C35H50O15/c1-6-33(5,44)13-8-11-21(4)30(43)50-34-14-16-45-32(48-31-25(41)24(40)23(39)22(17-37)46-31)26(34)35(18-38)28(49-35)27(34)47-29(42)20(3)10-7-9-19(2)12-15-36/h6,10-12,14,16,22-28,31-32,36-41,44H,1,7-9,13,15,17-18H2,2-5H3/b19-12+,20-10+,21-11+/t22-,23-,24+,25-,26+,27-,28+,31+,32+,33-,34+,35-/m1/s1
Standard InChI Key: BPUZHYVVIBNUJW-PHSSMKOJSA-N
Molfile:
RDKit 2D
53 56 0 0 0 0 0 0 0 0999 V2000
5.0046 -13.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0046 -15.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5707 -16.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 -15.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 -13.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 -14.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 -14.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 -15.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -14.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -14.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 -13.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 -14.1610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -14.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7143 -14.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 -15.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1415 -14.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 -13.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1411 -14.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7574 -13.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7081 -13.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8497 -14.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6044 -12.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4244 -12.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9412 -12.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8873 -12.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0039 -12.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5789 -13.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9999 -14.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8494 -15.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5638 -15.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1349 -15.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5635 -16.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2783 -15.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9926 -15.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7072 -15.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4215 -15.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2913 -14.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2903 -14.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0063 -13.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7202 -14.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0073 -12.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7222 -12.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7232 -11.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4382 -11.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1521 -11.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1362 -15.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4212 -16.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7067 -17.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4163 -14.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8831 -11.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4392 -10.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8671 -11.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5810 -11.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 1
6 1 1 1
7 2 1 6
8 3 1 1
9 4 1 6
11 12 1 0
1 13 1 0
13 14 1 0
13 17 1 0
14 15 1 0
15 16 2 0
16 18 1 0
17 18 1 0
18 19 1 0
19 23 1 0
22 17 1 0
17 20 1 1
18 21 1 1
23 22 1 0
24 23 1 0
22 24 1 0
22 25 1 6
23 26 1 6
19 27 1 1
13 28 1 6
21 29 1 0
29 30 1 0
29 31 2 0
30 32 1 0
30 33 2 0
33 34 1 0
34 35 1 0
35 36 1 0
27 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
39 41 2 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
36 46 1 0
36 47 1 0
47 48 2 0
36 49 1 1
25 50 1 0
44 51 1 0
45 52 1 0
52 53 1 0
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 |
|---|
| 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: 710.77 | Molecular Weight (Monoisotopic): 710.3150 | AlogP: -0.04 | #Rotatable Bonds: 16 |
| Polar Surface Area: 234.43 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 0.56 | CX LogD: 0.56 |
| Aromatic Rings: ┄ | Heavy Atoms: 50 | QED Weighted: 0.05 | Np Likeness Score: 2.86 |
| 1. Beladjila KA, Berrehal D, Kabouche Z, Germanò MP, D'Angelo V, De Tommasi N, D'Andrea F, Braca A, De Leo M.. (2019) Antiangiogenic Activity of Compounds Isolated from Anarrhinum pedatum., 82 (3): [PMID:30835462] [10.1021/acs.jnatprod.8b00893] |
Source(1):