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TETRANGULOL
ID: ALA1668340
Max Phase: Preclinical
Molecular Formula: C19H12O4
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Tetrangulol
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O)cccc1C3=O
Standard InChI: InChI=1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3
Standard InChI Key: NFUYRESOTVGLRL-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
MDA-N 28205 Activities
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SN12C 47755 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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HOP-92 41141 Activities
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UO-31 46270 Activities
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DU-145 51482 Activities
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HL-60 67320 Activities
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SK-MEL-5 47095 Activities
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K562 73714 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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MOLT-4 49676 Activities
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OVCAR-3 48710 Activities
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NCI/ADR-RES 33767 Activities
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HOP-62 47048 Activities
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OVCAR-8 47708 Activities
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U-251 51189 Activities
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SNB-19 46794 Activities
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OVCAR-5 45555 Activities
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MDA-MB-231 73002 Activities
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TK-10 45540 Activities
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SR 39847 Activities
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KM12 47707 Activities
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M14 47487 Activities
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RPMI-8226 44974 Activities
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SK-MEL-2 46422 Activities
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HCC 2998 41480 Activities
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EKVX 44102 Activities
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PC-3 62116 Activities
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SK-OV-3 52876 Activities
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T47D 39041 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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NCI-H187 598 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Mycobacterium tuberculosis 203094 Activities
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Staphylococcus aureus 210822 Activities
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Acinetobacter baumannii 41033 Activities
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Alternaria brassicicola 24 Activities
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Curvularia lunata 722 Activities
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Vero 26788 Activities
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Molecule Features
| Natural Product: Yes | 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: 304.30 | Molecular Weight (Monoisotopic): 304.0736 | AlogP: 3.33 | #Rotatable Bonds: 0 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.13 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: 0.94 |
References
| 1. Shaaban KA, Srinivasan S, Kumar R, Damodaran C, Rohr J.. (2011) Landomycins P-W, cytotoxic angucyclines from Streptomyces cyanogenus S-136., 74 (1): [PMID:21188999] [10.1021/np100469y] |
| 2. PubChem BioAssay data set, |
| 3. Saepua S, Kornsakulkarn J, Choowong W, Suriyachadkun C, Boonlarppradab C, Thongpanchang C.. (2021) Antimicrobial and Cytotoxic Angucyclic Quinones from Actinomadura miaoliensis., 84 (11.0): [PMID:34748348] [10.1021/acs.jnatprod.1c00232] |
Source
Source(2):