| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AJUGATAKASIN B
ID: ALA1811940
Max Phase: Preclinical
Molecular Formula: C34H50O11
Molecular Weight: 634.76
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ajugatakasin B
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)CC[C@]21CO1)C1=CC(=O)OC1
Standard InChI: InChI=1S/C34H50O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h14,19-21,25-27,29H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1
Standard InChI Key: FFIQZYRUFYKEBN-NVVYUONASA-N
Associated Targets(Human)
SH-SY5Y 11521 Activities
Associated Targets(non-human)
Athalia rosae ruficornis 105 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 634.76 | Molecular Weight (Monoisotopic): 634.3353 | AlogP: 4.48 | #Rotatable Bonds: 12 |
| Polar Surface Area: 144.03 | Molecular Species: ACID | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.59 | CX Basic pKa: | CX LogP: 4.41 | CX LogD: 2.63 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.17 | Np Likeness Score: 2.88 |
References
| 1. Guo P, Li Y, Xu J, Liu C, Ma Y, Guo Y.. (2011) Bioactive neo-clerodane diterpenoids from the whole plants of Ajuga ciliata Bunge., 74 (7): [PMID:21682262] [10.1021/np2001557] |
| 2. Nishida R, Kawai K, Amano T, Kuwahara Y. (2004) Pharmacophagous feeding stimulant activity of neo-clerodane diterpenoids for the turnip sawfly, Athalia rosae ruficornis, 32 (1): [10.1016/S0305-1978(03)00160-1] |
| 3. Amano T, Nishida R, Kuwahara Y. (1997) Ajugatakasins A and B, New Diterpenoids fromAjuga decumbens, and Feeding Stimulative Activity of Related Neoclerodane Analogs toward the Turnip Sawfly, 61 (9): [10.1271/bbb.61.1518] |
Source
Source(1):