(1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol
| Internal ID | 6f68d8a7-a5af-4e31-b08d-0de6ed82995e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids |
| IUPAC Name | (1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol |
| SMILES (Canonical) | CC1(C2C1C3(C(=CCCC3(C)O)CC2)C)C |
| SMILES (Isomeric) | C[C@@]1(CCC=C2C1([C@H]3[C@H](C3(C)C)CC2)C)O |
| InChI | InChI=1S/C15H24O/c1-13(2)11-8-7-10-6-5-9-14(3,16)15(10,4)12(11)13/h6,11-12,16H,5,7-9H2,1-4H3/t11-,12+,14+,15?/m1/s1 |
| InChI Key | KNXZVLCOUSPZJD-JNZNFYPTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol](https://plantaedb.com/storage/docs/compounds/2023/07/1ar7s7bs-1177a-tetramethyl-1a23567b-hexahydrocyclopropaanaphthalen-7-ol.jpg "2D Structure of (1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8752 | 87.52% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4957 | 49.57% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8600 | 86.00% |
| P-glycoprotein inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein substrate | - | 0.8987 | 89.87% |
| CYP3A4 substrate | + | 0.5377 | 53.77% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7666 | 76.66% |
| CYP3A4 inhibition | - | 0.8738 | 87.38% |
| CYP2C9 inhibition | - | 0.6491 | 64.91% |
| CYP2C19 inhibition | - | 0.5958 | 59.58% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.7362 | 73.62% |
| CYP2C8 inhibition | - | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | - | 0.7836 | 78.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5863 | 58.63% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8502 | 85.02% |
| Skin irritation | + | 0.5962 | 59.62% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5154 | 51.54% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5994 | 59.94% |
| skin sensitisation | + | 0.5501 | 55.01% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8052 | 80.52% |
| Acute Oral Toxicity (c) | III | 0.7952 | 79.52% |
| Estrogen receptor binding | - | 0.7680 | 76.80% |
| Androgen receptor binding | + | 0.6364 | 63.64% |
| Thyroid receptor binding | - | 0.6565 | 65.65% |
| Glucocorticoid receptor binding | - | 0.7641 | 76.41% |
| Aromatase binding | + | 0.5488 | 54.88% |
| PPAR gamma | - | 0.7588 | 75.88% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 96.55% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.88% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.09% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.29% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.24% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.56% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.19% | 91.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.88% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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