(1aS,4aS,6S,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol
| Internal ID | 091c86ee-3bd0-40a4-8d2a-ccae79d8fec1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1aS,4aS,6S,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15+/m0/s1 |
| InChI Key | RQNUKTXYMSOBCN-IHWVXMPCSA-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 | 3.60 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1aS,4aS,6S,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0ae1eb80-8436-11ee-b01b-7deba898e276.jpg "2D Structure of (1aS,4aS,6S,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.7373 | 73.73% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.6926 | 69.26% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.9362 | 93.62% |
| OATP1B3 inhibitior | + | 0.8751 | 87.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9461 | 94.61% |
| P-glycoprotein inhibitior | - | 0.9348 | 93.48% |
| P-glycoprotein substrate | - | 0.8168 | 81.68% |
| CYP3A4 substrate | + | 0.5467 | 54.67% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.8010 | 80.10% |
| CYP2C9 inhibition | - | 0.7477 | 74.77% |
| CYP2C19 inhibition | - | 0.7018 | 70.18% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.6565 | 65.65% |
| CYP2C8 inhibition | - | 0.8362 | 83.62% |
| CYP inhibitory promiscuity | - | 0.8387 | 83.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7924 | 79.24% |
| Carcinogenicity (trinary) | Non-required | 0.5924 | 59.24% |
| Eye corrosion | - | 0.9690 | 96.90% |
| Eye irritation | + | 0.8693 | 86.93% |
| Skin irritation | + | 0.6273 | 62.73% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.6928 | 69.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4895 | 48.95% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5085 | 50.85% |
| skin sensitisation | + | 0.5646 | 56.46% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4781 | 47.81% |
| Acute Oral Toxicity (c) | III | 0.6440 | 64.40% |
| Estrogen receptor binding | - | 0.7323 | 73.23% |
| Androgen receptor binding | - | 0.5541 | 55.41% |
| Thyroid receptor binding | - | 0.6194 | 61.94% |
| Glucocorticoid receptor binding | - | 0.4737 | 47.37% |
| Aromatase binding | - | 0.7077 | 70.77% |
| PPAR gamma | - | 0.8367 | 83.67% |
| Honey bee toxicity | - | 0.8126 | 81.26% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 | 95.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.65% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.12% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10585045 |
| LOTUS | LTS0149955 |
| wikiData | Q105243449 |