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ID: ALA4458684
Max Phase: Preclinical
Molecular Formula: C31H26O11
Molecular Weight: 574.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@]12Oc3c(c(O)cc4c3[C@@H]3CC[C@]5(C4)C(=C(O)c4c(O)cc(C)cc4[C@@H]5O)C3=O)C(=O)C1=C(O)C=C[C@H]2O
Standard InChI: InChI=1S/C31H26O11/c1-11-7-14-20(16(33)8-11)25(37)23-24(36)13-5-6-30(23,28(14)39)10-12-9-17(34)21-26(38)22-15(32)3-4-18(35)31(22,29(40)41-2)42-27(21)19(12)13/h3-4,7-9,13,18,28,32-35,37,39H,5-6,10H2,1-2H3/t13-,18+,28-,30-,31-/m0/s1
Standard InChI Key: BEWFDAAMUQJGIV-GXVSCJGJSA-N
Associated Targets(Human)
SK-LU-1 435 Activities
MCF7 126967 Activities
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HCT-15 51914 Activities
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PC-3 62116 Activities
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U-251 51189 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: 574.54 | Molecular Weight (Monoisotopic): 574.1475 | AlogP: 2.64 | #Rotatable Bonds: 1 |
| Polar Surface Area: 191.05 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 5.45 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: 2.19 |
References
| 1. Li SJ, Zhang X, Wang XH, Zhao CQ.. (2018) Novel natural compounds from endophytic fungi with anticancer activity., 156 [PMID:30015071] [10.1016/j.ejmech.2018.07.015] |
Source
Source(1):