(1R,2S,3S,4R,7S,8R,9R)-4-(2-hydroxypropan-2-yl)-7-methyl-10-methylidenetricyclo[5.2.1.03,8]decane-2,9-diol
| Internal ID | 534b500e-30f3-4ff6-af0c-7e6077a02208 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,3S,4R,7S,8R,9R)-4-(2-hydroxypropan-2-yl)-7-methyl-10-methylidenetricyclo[5.2.1.03,8]decane-2,9-diol |
| SMILES (Canonical) | CC12CCC(C3C1C(C(C3O)C2=C)O)C(C)(C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@@H]3[C@H]1[C@H]([C@@H]([C@H]3O)C2=C)O)C(C)(C)O |
| InChI | InChI=1S/C15H24O3/c1-7-9-12(16)10-8(14(2,3)18)5-6-15(7,4)11(10)13(9)17/h8-13,16-18H,1,5-6H2,2-4H3/t8-,9-,10-,11+,12-,13+,15-/m1/s1 |
| InChI Key | ZAMMUPBTBWXWKL-HTXOZCRQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,4R,7S,8R,9R)-4-(2-hydroxypropan-2-yl)-7-methyl-10-methylidenetricyclo[5.2.1.03,8]decane-2,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/da587640-8322-11ee-8e83-fff758fb43ce.jpg "2D Structure of (1R,2S,3S,4R,7S,8R,9R)-4-(2-hydroxypropan-2-yl)-7-methyl-10-methylidenetricyclo[5.2.1.03,8]decane-2,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.7432 | 74.32% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5001 | 50.01% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | - | 0.2130 | 21.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9292 | 92.92% |
| P-glycoprotein inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein substrate | - | 0.8386 | 83.86% |
| CYP3A4 substrate | + | 0.5387 | 53.87% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7484 | 74.84% |
| CYP3A4 inhibition | - | 0.7943 | 79.43% |
| CYP2C9 inhibition | - | 0.6395 | 63.95% |
| CYP2C19 inhibition | - | 0.7175 | 71.75% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.6394 | 63.94% |
| CYP2C8 inhibition | - | 0.7697 | 76.97% |
| CYP inhibitory promiscuity | + | 0.6508 | 65.08% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5531 | 55.31% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.7785 | 77.85% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8824 | 88.24% |
| Ames mutagenesis | - | 0.7983 | 79.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6914 | 69.14% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5270 | 52.70% |
| skin sensitisation | + | 0.5140 | 51.40% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5217 | 52.17% |
| Acute Oral Toxicity (c) | I | 0.4483 | 44.83% |
| Estrogen receptor binding | - | 0.7149 | 71.49% |
| Androgen receptor binding | - | 0.5801 | 58.01% |
| Thyroid receptor binding | - | 0.5141 | 51.41% |
| Glucocorticoid receptor binding | - | 0.5179 | 51.79% |
| Aromatase binding | - | 0.7506 | 75.06% |
| PPAR gamma | - | 0.6409 | 64.09% |
| Honey bee toxicity | - | 0.8863 | 88.63% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 96.09% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.50% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.55% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.52% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.98% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.10% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.41% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.61% | 90.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.29% | 92.94% |
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 | 163048540 |
| LOTUS | LTS0201728 |
| wikiData | Q105369949 |