ID: ALA2288868
PubChem CID: 76316559
Max Phase: Preclinical
Molecular Formula: C28H34O7
Molecular Weight: 482.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3C3=CC(O)OC3=O)[C@@]21C
Standard InChI: InChI=1S/C28H34O7/c1-14(29)34-21-13-18-25(2,3)20(31)8-10-26(18,4)17-7-9-27(5)19(28(17,21)6)12-16(30)23(27)15-11-22(32)35-24(15)33/h8,10-12,17-18,21-23,32H,7,9,13H2,1-6H3/t17-,18+,21-,22?,23-,26-,27-,28-/m1/s1
Standard InChI Key: FIPSZVQMVLODME-WWYKWOEESA-N
Molfile:
RDKit 2D
35 39 0 0 0 0 0 0 0 0999 V2000
14.9165 -16.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9290 -15.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2040 -16.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7790 -16.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4916 -16.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7790 -17.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7040 -16.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1915 -15.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7165 -15.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2040 -17.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0666 -18.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0666 -16.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4916 -18.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2040 -15.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3540 -17.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1915 -14.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3540 -16.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4916 -15.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9165 -18.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9165 -18.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0165 -15.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2790 -13.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0290 -14.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9415 -13.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6040 -13.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6415 -18.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2040 -19.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9290 -14.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2040 -15.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7790 -15.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4790 -18.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6541 -18.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6415 -19.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5209 -15.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5952 -12.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 5 1 0
5 3 1 0
6 13 1 1
7 1 2 0
8 7 1 0
9 2 1 0
10 3 1 0
11 6 1 0
12 4 1 0
13 10 1 0
14 2 1 0
15 11 1 0
9 16 1 6
17 12 2 0
5 18 1 1
10 19 1 6
20 19 1 0
21 8 2 0
22 23 1 0
23 16 1 0
24 16 2 0
25 24 1 0
26 15 2 0
27 20 2 0
2 28 1 6
3 29 1 1
4 30 1 1
31 11 1 0
32 11 1 0
33 20 1 0
8 9 1 0
14 18 1 0
4 6 1 0
17 15 1 0
22 25 1 0
23 34 2 0
25 35 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: 482.57 | Molecular Weight (Monoisotopic): 482.2305 | AlogP: 3.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.81 | CX Basic pKa: ┄ | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: 3.52 |
| 1. Suresh G, Gopalakrishnan G, Wesley SD, Pradeep Singh ND, Malathi R, Rajan SS.. (2002) Insect antifeedant activity of tetranortriterpenoids from the Rutales. A perusal of structural relations., 50 (16): [PMID:12137465] [10.1021/jf025534t] |
Source(1):