ID: ALA4088357
PubChem CID: 137642997
Max Phase: Preclinical
Molecular Formula: C30H52O
Molecular Weight: 428.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@H](O)CC[C@@]21C)C(C)C
Standard InChI: InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-11-12-26-29(25,6)18-15-27-28(5)17-14-24(31)19-23(28)13-16-30(26,27)7/h13,20-22,24-27,31H,8-12,14-19H2,1-7H3/t21-,22-,24+,25-,26-,27-,28+,29-,30+/m1/s1
Standard InChI Key: SNQGOMFJKZJVJY-CPECYEHCSA-N
Molfile:
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
17.4293 -14.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1455 -12.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1455 -13.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8575 -14.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8575 -12.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5695 -12.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5660 -13.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2747 -14.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9916 -13.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2818 -12.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9951 -12.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0121 -11.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2871 -11.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7254 -11.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7120 -12.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4939 -12.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9907 -12.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5157 -11.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5621 -12.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7246 -10.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5199 -10.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1371 -10.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1073 -10.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9027 -10.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4902 -11.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1106 -9.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9059 -9.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2855 -11.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2823 -12.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3079 -11.1831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7037 -13.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2746 -13.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9871 -12.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7204 -10.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
2 5 1 0
3 4 1 0
4 7 1 0
6 5 1 0
6 7 1 0
6 10 1 0
7 8 2 0
8 9 1 0
9 11 1 0
10 11 1 0
10 13 1 0
11 15 1 0
14 12 1 0
12 13 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 14 1 0
6 19 1 1
18 20 1 0
20 21 1 0
20 22 1 6
21 23 1 0
23 24 1 0
24 25 1 0
24 26 1 1
26 27 1 0
25 28 1 0
25 29 1 0
18 30 1 6
15 31 1 6
10 32 1 6
11 33 1 1
14 34 1 1
3 1 1 1
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: 428.75 | Molecular Weight (Monoisotopic): 428.4018 | AlogP: 8.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 8.14 | CX LogD: 8.14 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: 2.96 |
| 1. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N.. (2017) Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies., 129 [PMID:28231520] [10.1016/j.ejmech.2017.02.005] |
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