ID: ALA2252929
Cas Number: 125600-53-5
PubChem CID: 9898611
Product Number: P329357, Order Now?
Max Phase: Preclinical
Molecular Formula: C28H35N3O4
Molecular Weight: 477.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]12C(=O)N4C
Standard InChI: InChI=1S/C28H35N3O4/c1-16-9-11-31-15-26-14-27(25(4,5)19(26)13-28(16,31)23(33)30(26)6)17-7-8-18-21(20(17)29-22(27)32)34-12-10-24(2,3)35-18/h7-8,10,12,16,19H,9,11,13-15H2,1-6H3,(H,29,32)/t16-,19-,26+,27+,28+/m0/s1
Standard InChI Key: XNXXZRQPTAQILV-PYGUQFFJSA-N
Molfile:
RDKit 2D
35 41 0 0 0 0 0 0 0 0999 V2000
20.9710 -5.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7132 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3859 -5.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7512 -6.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4658 -5.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1816 -6.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1819 -6.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9729 -7.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4644 -6.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7540 -6.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4685 -7.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5927 -8.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9781 -7.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0383 -8.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7366 -8.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2119 -8.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9342 -7.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3181 -8.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2905 -6.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7652 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5867 -4.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1072 -3.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4684 -3.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9967 -3.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.8133 -3.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1895 -2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6071 -1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8701 -2.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2916 -6.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5336 -5.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9752 -3.6854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6574 -3.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3166 -3.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3890 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0087 -2.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 21 1 0
20 3 1 0
1 3 1 6
4 10 2 0
11 7 2 0
6 5 2 0
5 4 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 1 1 0
1 6 1 0
10 11 1 0
11 12 1 0
10 13 1 0
12 14 1 0
13 15 1 0
14 16 2 0
15 16 1 0
15 17 1 0
15 18 1 0
9 19 2 0
20 21 1 0
20 23 1 0
21 22 1 1
22 25 1 0
24 23 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 24 1 0
2 29 1 0
2 30 1 0
20 31 1 6
31 32 1 0
25 32 1 6
32 33 2 0
31 34 1 0
26 35 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: 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: 477.61 | Molecular Weight (Monoisotopic): 477.2628 | AlogP: 3.68 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 71.11 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.59 | CX Basic pKa: 8.68 | CX LogP: 2.84 | CX LogD: 1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.62 | Np Likeness Score: 1.77 |
| 1. López-Gresa MP, González MC, Ciavatta L, Ayala I, Moya P, Primo J.. (2006) Insecticidal activity of Paraherquamides, including paraherquamide H and paraherquamide I, two new alkaloids isolated from Penicillium cluniae., 54 (8): [PMID:16608209] [10.1021/jf0530998] |
Source(1):