Halogenated Helianane
| Internal ID | e1f446db-acf8-4ef9-9de5-24596a1eb2e6 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (6S)-8-chloro-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine |
| SMILES (Canonical) | CC1CCCC(OC2=C1C=C(C(=C2)C)Cl)(C)C |
| SMILES (Isomeric) | C[C@H]1CCCC(OC2=C1C=C(C(=C2)C)Cl)(C)C |
| InChI | InChI=1S/C15H21ClO/c1-10-6-5-7-15(3,4)17-14-8-11(2)13(16)9-12(10)14/h8-10H,5-7H2,1-4H3/t10-/m0/s1 |
| InChI Key | KJXMUNSAZJZNLR-JTQLQIEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H21ClO |
| Molecular Weight | 252.78 g/mol |
| Exact Mass | 252.1280930 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL465209 |
| InChI=1/C15H21ClO/c1-10-6-5-7-15(3,4)17-14-8-11(2)13(16)9-12(10)14/h8-10H,5-7H2,1-4H3/t10-/m0/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.9190 | 91.90% |
| Blood Brain Barrier | + | 0.9021 | 90.21% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4932 | 49.32% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7367 | 73.67% |
| P-glycoprotein inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein substrate | - | 0.9048 | 90.48% |
| CYP3A4 substrate | + | 0.6211 | 62.11% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | + | 0.4299 | 42.99% |
| CYP3A4 inhibition | - | 0.8918 | 89.18% |
| CYP2C9 inhibition | - | 0.7557 | 75.57% |
| CYP2C19 inhibition | - | 0.6177 | 61.77% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | + | 0.6032 | 60.32% |
| CYP2C8 inhibition | + | 0.4845 | 48.45% |
| CYP inhibitory promiscuity | - | 0.6209 | 62.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6923 | 69.23% |
| Carcinogenicity (trinary) | Non-required | 0.5718 | 57.18% |
| Eye corrosion | - | 0.9371 | 93.71% |
| Eye irritation | - | 0.8257 | 82.57% |
| Skin irritation | - | 0.5436 | 54.36% |
| Skin corrosion | - | 0.8601 | 86.01% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3759 | 37.59% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6063 | 60.63% |
| skin sensitisation | + | 0.5713 | 57.13% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5488 | 54.88% |
| Acute Oral Toxicity (c) | III | 0.6401 | 64.01% |
| Estrogen receptor binding | - | 0.5698 | 56.98% |
| Androgen receptor binding | - | 0.7871 | 78.71% |
| Thyroid receptor binding | + | 0.6806 | 68.06% |
| Glucocorticoid receptor binding | - | 0.5634 | 56.34% |
| Aromatase binding | - | 0.6956 | 69.56% |
| PPAR gamma | - | 0.6871 | 68.71% |
| Honey bee toxicity | - | 0.9177 | 91.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.9654 | 96.54% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 94.81% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.17% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.51% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.70% | 99.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.44% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.38% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.39% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.02% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.96% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.87% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.71% | 89.62% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.67% | 82.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.42% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.13% | 96.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.04% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 5324496 |
| LOTUS | LTS0111804 |
| wikiData | Q105142033 |