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ID: ALA4753035
Max Phase: Preclinical
Molecular Formula: C38H48O6
Molecular Weight: 600.80
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)(C2=O)c2oc4cc(O)c(O)cc4c(=O)c2C3=O)C1(C)C
Standard InChI: InChI=1S/C38H48O6/c1-20(2)11-12-23-18-37(19-24-15-26(22(5)6)35(24,7)8)32(42)30-31(41)25-16-27(39)28(40)17-29(25)44-33(30)38(34(37)43,36(23,9)10)14-13-21(3)4/h11-13,16-17,20,23-24,26,39-40H,5,14-15,18-19H2,1-4,6-10H3/b12-11+/t23-,24+,26-,37-,38-/m1/s1
Standard InChI Key: UUBNMNWQMNRQNR-SEXIYJQOSA-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: 600.80 | Molecular Weight (Monoisotopic): 600.3451 | AlogP: 8.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.81 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.12 | CX Basic pKa: | CX LogP: 8.93 | CX LogD: 7.68 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.19 | 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):