(+)-(1R,3R,6S,7S,11R)-3,12-dihydroxy-alpha-muurolene
| Internal ID | a9791607-81ae-4d9b-b462-0091e7d97d5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2R,4aS,5S,8aR)-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol |
| SMILES (Canonical) | CC1=CCC(C2C1CC(C(=C2)C)O)C(C)CO |
| SMILES (Isomeric) | CC1=CC[C@@H]([C@@H]2[C@H]1C[C@H](C(=C2)C)O)[C@@H](C)CO |
| InChI | InChI=1S/C15H24O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h4,6,11-17H,5,7-8H2,1-3H3/t11-,12+,13-,14+,15+/m0/s1 |
| InChI Key | KOEIHUNMBSXMQT-XPABHHOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (2R,4aS,5S,8aR)-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol |
| (2R,4aS,5S,8aR)-5-((2R)-1-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol |
| RefChem:67133 |
| CHEBI:200856 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.7790 | 77.90% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4899 | 48.99% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9655 | 96.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7593 | 75.93% |
| BSEP inhibitior | - | 0.9360 | 93.60% |
| P-glycoprotein inhibitior | - | 0.9515 | 95.15% |
| P-glycoprotein substrate | - | 0.7636 | 76.36% |
| CYP3A4 substrate | - | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.6973 | 69.73% |
| CYP3A4 inhibition | + | 0.5087 | 50.87% |
| CYP2C9 inhibition | - | 0.8654 | 86.54% |
| CYP2C19 inhibition | - | 0.6819 | 68.19% |
| CYP2D6 inhibition | - | 0.8103 | 81.03% |
| CYP1A2 inhibition | - | 0.5475 | 54.75% |
| CYP2C8 inhibition | - | 0.9219 | 92.19% |
| CYP inhibitory promiscuity | - | 0.5787 | 57.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8720 | 87.20% |
| Carcinogenicity (trinary) | Non-required | 0.6738 | 67.38% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.7151 | 71.51% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6540 | 65.40% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6116 | 61.16% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5556 | 55.56% |
| Acute Oral Toxicity (c) | III | 0.7674 | 76.74% |
| Estrogen receptor binding | - | 0.7938 | 79.38% |
| Androgen receptor binding | - | 0.6665 | 66.65% |
| Thyroid receptor binding | - | 0.5530 | 55.30% |
| Glucocorticoid receptor binding | - | 0.5427 | 54.27% |
| Aromatase binding | - | 0.8400 | 84.00% |
| PPAR gamma | - | 0.7504 | 75.04% |
| Honey bee toxicity | - | 0.9052 | 90.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9609 | 96.09% |
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 | 93.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.45% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.79% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.60% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.96% | 97.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.24% | 89.62% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.62% | 87.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.31% | 98.95% |
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 | 139584161 |
| LOTUS | LTS0118810 |
| wikiData | Q77280370 |