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ISLANDICIN
ID: ALA477724
Max Phase: Preclinical
Molecular Formula: C15H10O5
Molecular Weight: 270.24
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Islandicin
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc(O)c2c(c1O)C(=O)c1cccc(O)c1C2=O
Standard InChI: InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3
Standard InChI Key: FHFHNVHRVKQQHN-UHFFFAOYSA-N
Associated Targets(Human)
WISH 126 Activities
Raji 5516 Activities
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K562 73714 Activities
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HeLa 62764 Activities
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Calu-1 518 Activities
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MDA-N 28205 Activities
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SN12C 47755 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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ACHN 49357 Activities
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HL-60 67320 Activities
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HOP-92 41141 Activities
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SF-539 44845 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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OVCAR-3 48710 Activities
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HOP-62 47048 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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MDA-MB-231 73002 Activities
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SW-620 52400 Activities
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TK-10 45540 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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KM12 47707 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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BT-549 31254 Activities
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LOX IMVI 44321 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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HCC 2998 41480 Activities
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SNB-75 44215 Activities
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HCT-15 51914 Activities
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SF-268 49410 Activities
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HCT-116 91556 Activities
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MCF7 126967 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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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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IGROV-1 47897 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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HT-29 80576 Activities
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RXF 393 41971 Activities
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Calu-3 339 Activities
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Associated Targets(non-human)
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: 270.24 | Molecular Weight (Monoisotopic): 270.0528 | AlogP: 1.89 | #Rotatable Bonds: 0 |
| Polar Surface Area: 94.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.06 | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 4.38 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: 1.38 |
References
| 1. Lin LC, Chou CJ, Kuo YC.. (2001) Cytotoxic principles from Ventilago leiocarpa., 64 (5): [PMID:11374975] [10.1021/np000569d] |
| 2. PubChem BioAssay data set, |
| 3. Hu Y, Martinez ED, MacMillan JB.. (2012) Anthraquinones from a marine-derived Streptomyces spinoverrucosus., 75 (10): [PMID:23057874] [10.1021/np3004326] |
Source
Source(2):