ANTHOPOGOCHROMANE
ID: ALA1172600
Max Phase: Preclinical
Molecular Formula: C23H30O5
Molecular Weight: 386.49
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Anthopogochromane
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc2c(c(O)c1C(=O)O)[C@H]1[C@@H]3[C@@](C)(CCC[C@]3(C)O2)[C@H]1C(=O)CC(C)C
Standard InChI: InChI=1S/C23H30O5/c1-11(2)9-13(24)18-17-16-14(10-12(3)15(19(16)25)21(26)27)28-23(5)8-6-7-22(18,4)20(17)23/h10-11,17-18,20,25H,6-9H2,1-5H3,(H,26,27)/t17-,18+,20-,22+,23+/m1/s1
Standard InChI Key: AVPXOZYNMYVDJM-XAZGASFZSA-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: 386.49 | Molecular Weight (Monoisotopic): 386.2093 | AlogP: 4.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.93 | CX Basic pKa: | CX LogP: 5.33 | CX LogD: 1.85 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: 2.05 |
References
| 1. Iwata N, Kitanaka S.. (2010) Tetracyclic chromane derivatives from Rhododendron anthopogonoides., 73 (7): [PMID:20586436] [10.1021/np900543r] |
Source
Source(1):