(1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol
| Internal ID | a73ef131-1481-46ad-b393-c880a7d3d95b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (4aS,7R,7aR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol |
| SMILES (Canonical) | CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C |
| SMILES (Isomeric) | C[C@]1(CC[C@H]2[C@@H]1C3C(C3(C)C)CCC2=C)O |
| InChI | InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12-,13?,15-/m1/s1 |
| InChI Key | FRMCCTDTYSRUBE-VOSWHAFNSA-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 | 3.10 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol # |
| (1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol |
| FRMCCTDTYSRUBE-VOSWHAFNSA-N |
| 1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, *1aS-(1a.alpha.,4a.alpha.,7.beta. |
![2D Structure of (1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol](https://plantaedb.com/storage/docs/compounds/2023/07/1as4as7r7as7bs-117-trimethyl-4-methylenedecahydro-1h-cyclopropaeazulen-7-ol.jpg "2D Structure of (1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.6974 | 69.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6261 | 62.61% |
| OATP2B1 inhibitior | - | 0.8452 | 84.52% |
| OATP1B1 inhibitior | + | 0.8835 | 88.35% |
| OATP1B3 inhibitior | + | 0.8666 | 86.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9612 | 96.12% |
| P-glycoprotein inhibitior | - | 0.9328 | 93.28% |
| P-glycoprotein substrate | - | 0.9081 | 90.81% |
| CYP3A4 substrate | + | 0.5536 | 55.36% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7666 | 76.66% |
| CYP3A4 inhibition | - | 0.8843 | 88.43% |
| CYP2C9 inhibition | - | 0.5768 | 57.68% |
| CYP2C19 inhibition | - | 0.6513 | 65.13% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | - | 0.5779 | 57.79% |
| CYP2C8 inhibition | - | 0.6303 | 63.03% |
| CYP inhibitory promiscuity | - | 0.8716 | 87.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5938 | 59.38% |
| Eye corrosion | - | 0.9640 | 96.40% |
| Eye irritation | - | 0.4924 | 49.24% |
| Skin irritation | + | 0.6549 | 65.49% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3863 | 38.63% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6704 | 67.04% |
| skin sensitisation | + | 0.5759 | 57.59% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5264 | 52.64% |
| Acute Oral Toxicity (c) | III | 0.7641 | 76.41% |
| Estrogen receptor binding | + | 0.5326 | 53.26% |
| Androgen receptor binding | + | 0.6697 | 66.97% |
| Thyroid receptor binding | - | 0.7011 | 70.11% |
| Glucocorticoid receptor binding | + | 0.5369 | 53.69% |
| Aromatase binding | - | 0.6611 | 66.11% |
| PPAR gamma | - | 0.8105 | 81.05% |
| Honey bee toxicity | - | 0.8802 | 88.02% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9653 | 96.53% |
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 | 93.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.42% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.73% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.15% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.71% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.95% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.19% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.21% | 95.93% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.96% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.58% | 98.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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