Inonotin H
| Internal ID | 932e2c9e-468d-47a4-8fd8-682d27a80f8b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1R,1aS,4R,4aR,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol |
| SMILES (Canonical) | CC1CCC2C1C3C(C3(C)CO)CCC2(C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@]3(C)CO)CC[C@@]2(C)O |
| InChI | InChI=1S/C15H26O2/c1-9-4-5-10-12(9)13-11(14(13,2)8-16)6-7-15(10,3)17/h9-13,16-17H,4-8H2,1-3H3/t9-,10+,11-,12-,13-,14+,15+/m0/s1 |
| InChI Key | PEYLVIRXSYMEHY-PYIXCIEVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,1aS,4R,4aR,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol |
| (1R,1aS,4R,4aR,7S,7aR,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa(e)azulen-4-ol |
| RefChem:148324 |
| CHEBI:204687 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6765 | 67.65% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6790 | 67.90% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.9007 | 90.07% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.8895 | 88.95% |
| P-glycoprotein inhibitior | - | 0.9320 | 93.20% |
| P-glycoprotein substrate | - | 0.8485 | 84.85% |
| CYP3A4 substrate | + | 0.6038 | 60.38% |
| CYP2C9 substrate | - | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.7555 | 75.55% |
| CYP3A4 inhibition | - | 0.8544 | 85.44% |
| CYP2C9 inhibition | - | 0.6356 | 63.56% |
| CYP2C19 inhibition | - | 0.8187 | 81.87% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | + | 0.5400 | 54.00% |
| CYP2C8 inhibition | - | 0.8127 | 81.27% |
| CYP inhibitory promiscuity | - | 0.9205 | 92.05% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6915 | 69.15% |
| Eye corrosion | - | 0.9584 | 95.84% |
| Eye irritation | - | 0.6408 | 64.08% |
| Skin irritation | - | 0.6852 | 68.52% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7553 | 75.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6135 | 61.35% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5964 | 59.64% |
| skin sensitisation | - | 0.6098 | 60.98% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7407 | 74.07% |
| Acute Oral Toxicity (c) | III | 0.7913 | 79.13% |
| Estrogen receptor binding | - | 0.5063 | 50.63% |
| Androgen receptor binding | + | 0.5898 | 58.98% |
| Thyroid receptor binding | + | 0.5583 | 55.83% |
| Glucocorticoid receptor binding | + | 0.5450 | 54.50% |
| Aromatase binding | - | 0.6888 | 68.88% |
| PPAR gamma | - | 0.7387 | 73.87% |
| Honey bee toxicity | - | 0.8717 | 87.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4721 | 47.21% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.37% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.53% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.00% | 95.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.32% | 97.93% |
| CHEMBL204 | P00734 | Thrombin | 88.96% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.44% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.75% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.86% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.57% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.25% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.18% | 96.38% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.44% | 100.00% |
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 | 122211386 |
| LOTUS | LTS0000693 |
| wikiData | Q77387496 |