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GIGANTRIONENIN
ID: ALA501337
Max Phase: Preclinical
Molecular Formula: C37H66O6
Molecular Weight: 606.93
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Gigantrionenin
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCC2=C[C@H](C)OC2=O)O1
Standard InChI: InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-33(38)34(39)26-27-35(40)36-28-25-32(43-36)23-20-17-15-16-19-22-31-29-30(2)42-37(31)41/h14,18,29-30,32-36,38-40H,3-13,15-17,19-28H2,1-2H3/b18-14-/t30-,32+,33+,34+,35-,36-/m0/s1
Standard InChI Key: HASWAOYLTAODRS-VKJZEEHVSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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HT-29 80576 Activities
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UACC-62 47335 Activities
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SF-295 48000 Activities
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Associated Targets(non-human)
Artemia 698 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 606.93 | Molecular Weight (Monoisotopic): 606.4859 | AlogP: 8.65 | #Rotatable Bonds: 27 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.33 | CX Basic pKa: | CX LogP: 9.62 | CX LogD: 9.62 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.05 | Np Likeness Score: 2.28 |
References
| 1. Fang XP, Anderson JE, Smith DL, McLaughlin JL, Wood KV.. (1992) Gigantetronenin and gigantrionenin: novel cytotoxic acetogenins from Goniothalamus giganteus., 55 (11): [PMID:1479382] [10.1021/np50089a015] |
| 2. PubChem BioAssay data set, |
Source
Source(2):