| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4745798
Max Phase: Preclinical
Molecular Formula: C38H50O6
Molecular Weight: 602.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CC[C@@H]1C[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)=C2OC1(C)C)C3=O
Standard InChI: InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-14,16-17,19,22,26-27,39-40H,15,18,20-21H2,1-10H3/b14-11+/t26-,27+,37-,38-/m0/s1
Standard InChI Key: QCQRWSANDUQZTL-ANGMJVMOSA-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: 8.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.47 | CX Basic pKa: | CX LogP: 8.77 | CX LogD: 8.51 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.10 | 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):