| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4570272
Max Phase: Preclinical
Molecular Formula: C35H46O9
Molecular Weight: 610.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23C=C[C@](C)([C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](O)[C@H]21
Standard InChI: InChI=1S/C35H46O9/c1-8-16(2)28(37)42-21-14-33(7,41)34-12-11-31(5,27(34)26-23(21)18(4)29(38)43-26)35(15-34)24-20(36)13-32(6,40)19-10-9-17(3)22(19)25(24)44-30(35)39/h8-9,11-12,18-27,36,40-41H,10,13-15H2,1-7H3/b16-8+/t18-,19+,20-,21-,22-,23+,24+,25+,26-,27-,31+,32+,33+,34-,35-/m0/s1
Standard InChI Key: ABGIWUBRUVYYRF-WZMOWYDXSA-N
Associated Targets(Human)
HONE1 cell line 118 Activities
SUNE1 143 Activities
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HT-29 80576 Activities
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CNE-2 385 Activities
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CNE 323 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 610.74 | Molecular Weight (Monoisotopic): 610.3142 | AlogP: 3.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 139.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.19 | Np Likeness Score: 3.28 |
References
| 1. Luo P, Cheng Y, Yin Z, Li C, Xu J, Gu Q.. (2019) Monomeric and Dimeric Cytotoxic Guaianolide-Type Sesquiterpenoids from the Aerial Parts of Chrysanthemum indicum., 82 (2): [PMID:30726671] [10.1021/acs.jnatprod.8b00863] |
Source
Source(1):