Inonotin K
| Internal ID | 2a8ab27d-904f-4009-829d-f5dc3303d440 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1R,1aS,3S,4S,4aR,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-3,4-diol |
| SMILES (Canonical) | CC1CCC2C1C3C(C3(C)CO)CC(C2(C)O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@]3(C)CO)C[C@@H]([C@@]2(C)O)O |
| InChI | InChI=1S/C15H26O3/c1-8-4-5-9-12(8)13-10(14(13,2)7-16)6-11(17)15(9,3)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9+,10-,11-,12-,13-,14+,15-/m0/s1 |
| InChI Key | WQKJFSBJDMFNLZ-WIDFVHTNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (1R,1aS,3S,4S,4aR,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-3,4-diol |
| (1R,1aS,3S,4S,4aR,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa(e)azulene-3,4-diol |
| RefChem:148327 |
| CHEBI:200299 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.5284 | 52.84% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5005 | 50.05% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8083 | 80.83% |
| BSEP inhibitior | - | 0.9194 | 91.94% |
| P-glycoprotein inhibitior | - | 0.9324 | 93.24% |
| P-glycoprotein substrate | - | 0.7565 | 75.65% |
| CYP3A4 substrate | + | 0.6043 | 60.43% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7575 | 75.75% |
| CYP3A4 inhibition | - | 0.7967 | 79.67% |
| CYP2C9 inhibition | - | 0.6331 | 63.31% |
| CYP2C19 inhibition | - | 0.8108 | 81.08% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.6214 | 62.14% |
| CYP2C8 inhibition | - | 0.7810 | 78.10% |
| CYP inhibitory promiscuity | - | 0.9587 | 95.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7155 | 71.55% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.7307 | 73.07% |
| Skin irritation | - | 0.6188 | 61.88% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.7677 | 76.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5715 | 57.15% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7574 | 75.74% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7165 | 71.65% |
| Acute Oral Toxicity (c) | III | 0.5948 | 59.48% |
| Estrogen receptor binding | - | 0.5354 | 53.54% |
| Androgen receptor binding | + | 0.5479 | 54.79% |
| Thyroid receptor binding | + | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.5897 | 58.97% |
| Aromatase binding | - | 0.6276 | 62.76% |
| PPAR gamma | - | 0.7614 | 76.14% |
| Honey bee toxicity | - | 0.8674 | 86.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7225 | 72.25% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.56% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.88% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.11% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.42% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.76% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.22% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.10% | 97.79% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.00% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.93% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.75% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.48% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.47% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.14% | 96.77% |
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 | 122211389 |
| LOTUS | LTS0000647 |
| wikiData | Q75070190 |