3-(1-(3-Hydroxypropyl)vinyl)-1,2-dimethylcyclopentanol
| Internal ID | 59ff800d-b640-4fe8-ad05-9896f0f1770a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 3-(5-hydroxypent-1-en-2-yl)-1,2-dimethylcyclopentan-1-ol |
| SMILES (Canonical) | CC1C(CCC1(C)O)C(=C)CCCO |
| SMILES (Isomeric) | CC1C(CCC1(C)O)C(=C)CCCO |
| InChI | InChI=1S/C12H22O2/c1-9(5-4-8-13)11-6-7-12(3,14)10(11)2/h10-11,13-14H,1,4-8H2,2-3H3 |
| InChI Key | MLBPPDRXJFCPML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O2 |
| Molecular Weight | 198.30 g/mol |
| Exact Mass | 198.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| NSC630450 |
| 3-(1-(3-Hydroxypropyl)vinyl)-1,2-dimethylcyclopentanol |
| 3-(4-hydroxy-1-methylene-butyl)-1,2-dimethyl-cyclopentanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.7846 | 78.46% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5168 | 51.68% |
| OATP2B1 inhibitior | - | 0.8448 | 84.48% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6705 | 67.05% |
| BSEP inhibitior | - | 0.9352 | 93.52% |
| P-glycoprotein inhibitior | - | 0.9461 | 94.61% |
| P-glycoprotein substrate | - | 0.8000 | 80.00% |
| CYP3A4 substrate | + | 0.5362 | 53.62% |
| CYP2C9 substrate | - | 0.7836 | 78.36% |
| CYP2D6 substrate | - | 0.7868 | 78.68% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.8910 | 89.10% |
| CYP2C19 inhibition | - | 0.8845 | 88.45% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.8128 | 81.28% |
| CYP2C8 inhibition | - | 0.7742 | 77.42% |
| CYP inhibitory promiscuity | - | 0.8552 | 85.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6496 | 64.96% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | - | 0.5503 | 55.03% |
| Skin irritation | - | 0.6702 | 67.02% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6630 | 66.30% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5731 | 57.31% |
| skin sensitisation | - | 0.5351 | 53.51% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6164 | 61.64% |
| Acute Oral Toxicity (c) | III | 0.8355 | 83.55% |
| Estrogen receptor binding | - | 0.8592 | 85.92% |
| Androgen receptor binding | - | 0.7040 | 70.40% |
| Thyroid receptor binding | - | 0.7269 | 72.69% |
| Glucocorticoid receptor binding | + | 0.5648 | 56.48% |
| Aromatase binding | - | 0.8381 | 83.81% |
| PPAR gamma | - | 0.8217 | 82.17% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9219 | 92.19% |
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 | 94.67% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.49% | 97.93% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.32% | 97.64% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.17% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.18% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.67% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.45% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.37% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.06% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.42% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.61% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.42% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 500065 |
| LOTUS | LTS0032108 |
| wikiData | Q105166451 |