PTEROSPERMIN A
ID: ALA1808020
Max Phase: Preclinical
Molecular Formula: C25H22O10
Molecular Weight: 482.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): pterospermin A
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(C(O)C(O)CO)ccc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
Standard InChI: InChI=1S/C25H22O10/c1-33-22-7-13(25(32)18(31)11-26)3-5-20(22)34-19-4-2-12(6-15(19)28)21-10-17(30)24-16(29)8-14(27)9-23(24)35-21/h2-10,18,25-29,31-32H,11H2,1H3
Standard InChI Key: BUFSOAPRBDGDFM-UHFFFAOYSA-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: 482.44 | Molecular Weight (Monoisotopic): 482.1213 | AlogP: 2.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 170.05 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.56 | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 1.01 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: 1.26 |
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):