ID: ALA1835849
Chembl Id: CHEMBL1835849
PubChem CID: 56661893
Max Phase: Preclinical
Molecular Formula: C62H96O27
Molecular Weight: 1273.42
Molecule Type: Small molecule
Associated Items:
Synonyms: Chakasaponin II | Chakasaponin II|CHEMBL1835849
Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
Standard InChI: InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12+,26-13+/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1
Standard InChI Key: PGWPRNGBVSFHFT-QUMPJBATSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 1273.42 | Molecular Weight (Monoisotopic): 1272.6139 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Hamao M, Matsuda H, Nakamura S, Nakashima S, Semura S, Maekubo S, Wakasugi S, Yoshikawa M.. (2011) Anti-obesity effects of the methanolic extract and chakasaponins from the flower buds of Camellia sinensis in mice., 19 (20): [PMID:21925888] [10.1016/j.bmc.2011.08.042] |
Source(1):
