1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol
| Internal ID | d4387d1e-2e9f-4164-95a0-8b969334890a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | 1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol |
| SMILES (Canonical) | CC1C2C3C(C3(C)C)CCC(C2C(C1O)O)(C)O |
| SMILES (Isomeric) | CC1C2C3C(C3(C)C)CCC(C2C(C1O)O)(C)O |
| InChI | InChI=1S/C15H26O3/c1-7-9-10-8(14(10,2)3)5-6-15(4,18)11(9)13(17)12(7)16/h7-13,16-18H,5-6H2,1-4H3 |
| InChI Key | UDDLTLHHAFTXOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1147-tetramethyl-234a5677a7b-octahydro-1ah-cyclopropaeazulene-456-triol.jpg "2D Structure of 1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | - | 0.6554 | 65.54% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5309 | 53.09% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9300 | 93.00% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9666 | 96.66% |
| P-glycoprotein inhibitior | - | 0.9352 | 93.52% |
| P-glycoprotein substrate | - | 0.9294 | 92.94% |
| CYP3A4 substrate | + | 0.5856 | 58.56% |
| CYP2C9 substrate | + | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.7429 | 74.29% |
| CYP3A4 inhibition | - | 0.8400 | 84.00% |
| CYP2C9 inhibition | - | 0.7057 | 70.57% |
| CYP2C19 inhibition | - | 0.7416 | 74.16% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.6051 | 60.51% |
| CYP2C8 inhibition | - | 0.8577 | 85.77% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5955 | 59.55% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.7924 | 79.24% |
| Skin irritation | + | 0.5216 | 52.16% |
| Skin corrosion | - | 0.8113 | 81.13% |
| Ames mutagenesis | - | 0.7753 | 77.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6486 | 64.86% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5788 | 57.88% |
| skin sensitisation | - | 0.6596 | 65.96% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5441 | 54.41% |
| Estrogen receptor binding | - | 0.5357 | 53.57% |
| Androgen receptor binding | - | 0.5919 | 59.19% |
| Thyroid receptor binding | + | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | - | 0.5354 | 53.54% |
| Aromatase binding | - | 0.7621 | 76.21% |
| PPAR gamma | - | 0.7059 | 70.59% |
| Honey bee toxicity | - | 0.8065 | 80.65% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4651 | 46.51% |
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 | 94.04% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.88% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.77% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.17% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.26% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.88% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.98% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.11% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.48% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.22% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.13% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.07% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.35% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
| CHEMBL204 | P00734 | Thrombin | 80.53% | 96.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162931719 |
| LOTUS | LTS0119359 |
| wikiData | Q104198078 |