PTEROSPERMIN B
ID: ALA1808021
Max Phase: Preclinical
Molecular Formula: C21H20O11
Molecular Weight: 448.38
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): pterospermin B
Synonyms from Alternative Forms(1):
Canonical SMILES: O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
Standard InChI: InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(31-14)32-20-11(25)6-13-15(17(20)27)10(24)5-12(30-13)8-2-1-3-9(23)4-8/h1-6,14,16,18-19,21-23,25-29H,7H2/t14-,16-,18+,19-,21+/m1/s1
Standard InChI Key: OMLSJIVZUANZTM-QOUKUZOOSA-N
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: 448.38 | Molecular Weight (Monoisotopic): 448.1006 | AlogP: -0.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 190.28 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.96 | CX Basic pKa: | CX LogP: 0.14 | CX LogD: -0.46 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: 2.04 |
References
| 1. Dixit P, Khan MP, Swarnkar G, Chattopadhyay N, Maurya R.. (2011) Osteogenic constituents from Pterospermum acerifolium Willd. flowers., 21 (15): [PMID:21719287] [10.1016/j.bmcl.2011.05.087] |
Source
Source(1):