ID: ALA3235841
PubChem CID: 90670869
Max Phase: Preclinical
Molecular Formula: C41H62O14
Molecular Weight: 778.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O
Standard InChI: InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21+,22+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-/m0/s1
Standard InChI Key: UTQDRWSHVALSEO-VNVYXMEHSA-N
Molfile:
RDKit 2D
62 69 0 0 0 0 0 0 0 0999 V2000
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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: 778.93 | Molecular Weight (Monoisotopic): 778.4140 | AlogP: 4.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 159.06 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.14 | CX Basic pKa: ┄ | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 55 | QED Weighted: 0.27 | Np Likeness Score: 2.34 |
| 1. Yue GG, Chan KM, To MH, Cheng L, Fung KP, Leung PC, Lau CB.. (2014) Potent airway smooth muscle relaxant effect of cynatratoside B, a steroidal glycoside isolated from Cynanchum stauntonii., 77 (4): [PMID:24761833] [10.1021/np4008969] |
Source(1):