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STERIGMATOCYSTIN
ID: ALA524291
Max Phase: Preclinical
Molecular Formula: C18H12O6
Molecular Weight: 324.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@@H]1O2
Standard InChI: InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
Standard InChI Key: UTSVPXMQSFGQTM-DCXZOGHSSA-N
Associated Targets(Human)
SN12C 47755 Activities
NCI-H23 49055 Activities
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UO-31 46270 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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|---|
Malme-3M 44254 Activities
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SK-MEL-5 47095 Activities
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A498 42825 Activities
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|---|
K562 73714 Activities
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|---|
OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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NCI/ADR-RES 33767 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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DMS-273 14108 Activities
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SW-620 52400 Activities
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M19-MEL 15326 Activities
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NCI-H522 44358 Activities
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XF498 12972 Activities
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KM12 47707 Activities
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RPMI-8226 44974 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 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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KM-20L2 14967 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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EKVX 44102 Activities
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MCF7 126967 Activities
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DMS-114 15429 Activities
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SK-OV-3 52876 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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IGROV-1 47897 Activities
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UACC-257 46019 Activities
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SNB-78 14240 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 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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COLO 205 50209 Activities
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SN12K1 1050 Activities
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HOP-18 11577 Activities
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MDA-MB-231 73002 Activities
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Associated Targets(non-human)
Mycotypha microspora 91 Activities
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[Chlorella] fusca 158 Activities
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P388 20296 Activities
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P388/ADR 1216 Activities
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Acetylcholinesterase 12221 Activities
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Cholinesterase 8742 Activities
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Trypanosoma cruzi 99888 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 |
|---|
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: 324.29 | Molecular Weight (Monoisotopic): 324.0634 | AlogP: 3.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.38 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: 2.34 |
References
| 1. Kralj A, Kehraus S, Krick A, Eguereva E, Kelter G, Maurer M, Wortmann A, Fiebig HH, König GM.. (2006) Arugosins G and H: prenylated polyketides from the marine-derived fungus Emericellanidulans var. acristata., 69 (7): [PMID:16872131] [10.1021/np050454f] |
| 2. PubChem BioAssay data set, |
| 3. Brunhofer G, Fallarero A, Karlsson D, Batista-Gonzalez A, Shinde P, Gopi Mohan C, Vuorela P.. (2012) Exploration of natural compounds as sources of new bifunctional scaffolds targeting cholinesterases and beta amyloid aggregation: the case of chelerythrine., 20 (22): [PMID:23062825] [10.1016/j.bmc.2012.09.040] |
| 4. Xu YM, Espinosa-Artiles P, Liu MX, Arnold AE, Gunatilaka AA.. (2013) Secoemestrin D, a cytotoxic epitetrathiodioxopiperizine, and emericellenes A-E, five sesterterpenoids from Emericella sp. AST0036, a fungal endophyte of Astragalus lentiginosus1., 76 (12): [PMID:24251417] [10.1021/np400762k] |
| 5. Cockram PE, Smith TK.. (2018) Active Natural Product Scaffolds against Trypanosomatid Parasites: A Review., 81 (9): [PMID:30234295] [10.1021/acs.jnatprod.8b00159] |
Source
Source(2):