| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CUCURBITACIN C
ID: ALA449220
Max Phase: Preclinical
Molecular Formula: C32H48O8
Molecular Weight: 560.73
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Cucurbitacin C
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C
Standard InChI: InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23-,26+,29+,30-,31+,32+/m1/s1
Standard InChI Key: DGIGXLXLGBAJJN-XOMTXOPZSA-N
Associated Targets(non-human)
Phytophthora cactorum 113 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 560.73 | Molecular Weight (Monoisotopic): 560.3349 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.94 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: 3.13 |
References
| 1. Nes WD, Patterson GW. (1981) Effects of Tetracyclic and Pentacyclic Triterpenoids on Growth of Phytophthora cactorum, 44 (2): [10.1021/np50014a012] |
Source
Source(1):