Erinacol
| Internal ID | c7392c36-d76b-4a12-9363-b99d25631439 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol |
| SMILES (Canonical) | CC1=CC(C2(CCC3(CCC(=C3C2CC1)C(C)C)C)C)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@@]2(CC[C@]3(CCC(=C3[C@H]2CC1)C(C)C)C)C)O |
| InChI | InChI=1S/C20H32O/c1-13(2)15-8-9-19(4)10-11-20(5)16(18(15)19)7-6-14(3)12-17(20)21/h12-13,16-17,21H,6-11H2,1-5H3/t16-,17+,19-,20-/m1/s1 |
| InChI Key | ZTGGPQBJLZKPHO-PIKOESSRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta(e)inden-6-ol |
| (3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol |
| RefChem:137615 |
| Cyatha-3,12-dien-14beta-ol |
| CHEMBL5275836 |
| SCHEMBL29543487 |
| CHEBI:194345 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8966 | 89.66% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4815 | 48.15% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8747 | 87.47% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7325 | 73.25% |
| P-glycoprotein inhibitior | - | 0.7867 | 78.67% |
| P-glycoprotein substrate | - | 0.8050 | 80.50% |
| CYP3A4 substrate | + | 0.5796 | 57.96% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8627 | 86.27% |
| CYP2C9 inhibition | - | 0.6290 | 62.90% |
| CYP2C19 inhibition | - | 0.6681 | 66.81% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.6079 | 60.79% |
| CYP2C8 inhibition | - | 0.8824 | 88.24% |
| CYP inhibitory promiscuity | - | 0.6704 | 67.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5664 | 56.64% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.7621 | 76.21% |
| Skin irritation | + | 0.6944 | 69.44% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.7728 | 77.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7818 | 78.18% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | + | 0.6484 | 64.84% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.6625 | 66.25% |
| Estrogen receptor binding | + | 0.5756 | 57.56% |
| Androgen receptor binding | + | 0.6003 | 60.03% |
| Thyroid receptor binding | + | 0.7201 | 72.01% |
| Glucocorticoid receptor binding | + | 0.6052 | 60.52% |
| Aromatase binding | + | 0.6603 | 66.03% |
| PPAR gamma | - | 0.6775 | 67.75% |
| Honey bee toxicity | - | 0.8217 | 82.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 91.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.77% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.71% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.57% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.17% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.34% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.00% | 95.93% |
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 | 101348970 |
| LOTUS | LTS0261053 |
| wikiData | Q77385919 |