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ID: ALA4795818
Max Phase: Preclinical
Molecular Formula: C38H50O6
Molecular Weight: 602.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1C[C@@H](C[C@]23C[C@@H](/C=C/C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2O)C3=O)C1(C)C
Standard InChI: InChI=1S/C38H50O6/c1-21(2)11-13-25-19-37(20-26-18-27(23(5)6)35(26,7)8)32(42)30(31(41)24-12-14-28(39)29(40)17-24)33(43)38(34(37)44,36(25,9)10)16-15-22(3)4/h11-15,17,21,25-27,39-40,42H,5,16,18-20H2,1-4,6-10H3/b13-11+/t25-,26+,27-,37-,38-/m1/s1
Standard InChI Key: WHZUBBKMYAMWNA-ANBRQQMXSA-N
Associated Targets(Human)
HT-29 80576 Activities
KB 17409 Activities
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HeLa S3 477 Activities
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MCF7 126967 Activities
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HepG2 196354 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 602.81 | Molecular Weight (Monoisotopic): 602.3607 | AlogP: 8.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.90 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 8.82 | CX LogD: 5.35 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.09 | Np Likeness Score: 2.19 |
References
| 1. Sukandar ER,Kaennakam S,Aree T,Nöst X,Rassamee K,Bauer R,Siripong P,Ersam T,Tip-Pyang S. (2020) Picrorhizones A-H, Polyprenylated Benzoylphloroglucinols from the Stem Bark of Garcinia picrorhiza., 83 (7.0): [PMID:32627543] [10.1021/acs.jnatprod.9b01106] |
Source
Source(1):