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ID: ALA4754680
Max Phase: Preclinical
Molecular Formula: C38H50O7
Molecular Weight: 618.81
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@](C/C=C(\C)CO)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2O)C3=O)C1(C)C
Standard InChI: InChI=1S/C38H50O7/c1-21(2)10-12-25-18-37(19-26-17-27(22(3)4)35(26,6)7)32(43)30(31(42)24-11-13-28(40)29(41)16-24)33(44)38(34(37)45,36(25,8)9)15-14-23(5)20-39/h10-14,16,21,25-27,39-41,43H,3,15,17-20H2,1-2,4-9H3/b12-10+,23-14+/t25-,26+,27-,37-,38-/m1/s1
Standard InChI Key: KRLVOYGENHELMV-FALRSRADSA-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: 618.81 | Molecular Weight (Monoisotopic): 618.3557 | AlogP: 7.43 | #Rotatable Bonds: 10 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: 7.54 | CX LogD: 4.06 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.07 | Np Likeness Score: 2.28 |
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):