7-Methyl-4-methylidene-1,1a,2,3,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
| Internal ID | 079a8595-221a-44b8-84e9-773c6edc2db8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 7-methyl-4-methylidene-1,1a,2,3,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20/c1-8-3-5-10-7-12(10)13-9(2)4-6-11(8)13/h9-13H,1,3-7H2,2H3 |
| InChI Key | HZZPLADQPWPNRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20 |
| Molecular Weight | 176.30 g/mol |
| Exact Mass | 176.156500638 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7-Methyl-4-methylidene-1,1a,2,3,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene](https://plantaedb.com/storage/docs/compounds/2023/11/7-methyl-4-methylidene-11a234a5677a7b-decahydrocyclopropaeazulene.jpg "2D Structure of 7-Methyl-4-methylidene-1,1a,2,3,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.7841 | 78.41% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.7694 | 76.94% |
| OATP2B1 inhibitior | - | 0.8431 | 84.31% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein substrate | - | 0.8260 | 82.60% |
| CYP3A4 substrate | - | 0.5246 | 52.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7217 | 72.17% |
| CYP3A4 inhibition | - | 0.9547 | 95.47% |
| CYP2C9 inhibition | - | 0.8200 | 82.00% |
| CYP2C19 inhibition | - | 0.7503 | 75.03% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6411 | 64.11% |
| CYP inhibitory promiscuity | - | 0.7294 | 72.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4528 | 45.28% |
| Eye corrosion | - | 0.6646 | 66.46% |
| Eye irritation | + | 0.8923 | 89.23% |
| Skin irritation | + | 0.6363 | 63.63% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.8470 | 84.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5172 | 51.72% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.8457 | 84.57% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6419 | 64.19% |
| Acute Oral Toxicity (c) | III | 0.8317 | 83.17% |
| Estrogen receptor binding | - | 0.8445 | 84.45% |
| Androgen receptor binding | + | 0.6182 | 61.82% |
| Thyroid receptor binding | - | 0.8295 | 82.95% |
| Glucocorticoid receptor binding | - | 0.7877 | 78.77% |
| Aromatase binding | - | 0.8670 | 86.70% |
| PPAR gamma | - | 0.9036 | 90.36% |
| Honey bee toxicity | - | 0.8991 | 89.91% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 90.29% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.82% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.76% | 86.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.39% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 123918779 |
| LOTUS | LTS0022777 |
| wikiData | Q105035969 |