2,7(14)-Illudadiene-10,15-diol
| Internal ID | 6860a6da-b4b9-446b-bb82-9b7e28e98958 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 4-(hydroxymethyl)-2,2-dimethyl-6-methylidenespiro[1,3,7,7a-tetrahydroindene-5,1'-cyclopropane]-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3 |
| InChI Key | ZVWRQSVBGORCLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:192117 |
| DTXSID501106959 |
| 1',2',3',6',7',7'a-Hexahydro-1'-hydroxy-2',2'-dimethyl-6'-methylenespiro[cyclopropane-1,5'-[5H]indene]-4'-methanol |
| 141940-52-5 |
| 4-(hydroxymethyl)-2,2-dimethyl-6-methylidenespiro[1,3,7,7a-tetrahydroindene-5,1'-cyclopropane]-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6158 | 61.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5477 | 54.77% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.8632 | 86.32% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7320 | 73.20% |
| BSEP inhibitior | - | 0.8988 | 89.88% |
| P-glycoprotein inhibitior | - | 0.9165 | 91.65% |
| P-glycoprotein substrate | - | 0.8672 | 86.72% |
| CYP3A4 substrate | + | 0.5176 | 51.76% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7194 | 71.94% |
| CYP3A4 inhibition | - | 0.8565 | 85.65% |
| CYP2C9 inhibition | - | 0.7471 | 74.71% |
| CYP2C19 inhibition | - | 0.7265 | 72.65% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | - | 0.6862 | 68.62% |
| CYP2C8 inhibition | - | 0.7992 | 79.92% |
| CYP inhibitory promiscuity | - | 0.5083 | 50.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8913 | 89.13% |
| Carcinogenicity (trinary) | Non-required | 0.5929 | 59.29% |
| Eye corrosion | - | 0.9712 | 97.12% |
| Eye irritation | + | 0.6103 | 61.03% |
| Skin irritation | - | 0.7394 | 73.94% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5436 | 54.36% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5637 | 56.37% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5995 | 59.95% |
| Acute Oral Toxicity (c) | III | 0.6749 | 67.49% |
| Estrogen receptor binding | - | 0.6828 | 68.28% |
| Androgen receptor binding | - | 0.6055 | 60.55% |
| Thyroid receptor binding | - | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | + | 0.6231 | 62.31% |
| Aromatase binding | - | 0.7954 | 79.54% |
| PPAR gamma | - | 0.7967 | 79.67% |
| Honey bee toxicity | - | 0.8939 | 89.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.79% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.82% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.10% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.97% | 90.17% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.31% | 99.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.57% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.33% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.20% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.06% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.33% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.66% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131752467 |
| LOTUS | LTS0040520 |
| wikiData | Q105384709 |