(1aR,4aR,6R,7aR,7bS)-1,1,6-trimethyl-4-methylidene-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-ol
| Internal ID | 2db41427-0a49-4f26-ba59-d9af15a12c21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1aR,4aR,6R,7aR,7bS)-1,1,6-trimethyl-4-methylidene-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-ol |
| SMILES (Canonical) | CC1(C2C1C3CC(CC3C(=C)CC2)(C)O)C |
| SMILES (Isomeric) | C[C@]1(C[C@@H]2[C@@H](C1)C(=C)CC[C@@H]3[C@H]2C3(C)C)O |
| InChI | InChI=1S/C15H24O/c1-9-5-6-12-13(14(12,2)3)11-8-15(4,16)7-10(9)11/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15-/m0/s1 |
| InChI Key | SDULRNWHGZWIIP-PFFFPCNUSA-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 |
| There are no found synonyms. |
![2D Structure of (1aR,4aR,6R,7aR,7bS)-1,1,6-trimethyl-4-methylidene-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c9572dc0-81c2-11ee-b148-592a6581244d.jpg "2D Structure of (1aR,4aR,6R,7aR,7bS)-1,1,6-trimethyl-4-methylidene-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8040 | 80.40% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6834 | 68.34% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.8710 | 87.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8907 | 89.07% |
| P-glycoprotein inhibitior | - | 0.9374 | 93.74% |
| P-glycoprotein substrate | - | 0.8431 | 84.31% |
| CYP3A4 substrate | + | 0.5631 | 56.31% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7666 | 76.66% |
| CYP3A4 inhibition | - | 0.8821 | 88.21% |
| CYP2C9 inhibition | - | 0.7094 | 70.94% |
| CYP2C19 inhibition | - | 0.7585 | 75.85% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.6187 | 61.87% |
| CYP2C8 inhibition | - | 0.6834 | 68.34% |
| CYP inhibitory promiscuity | - | 0.9173 | 91.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9557 | 95.57% |
| Eye irritation | + | 0.6466 | 64.66% |
| Skin irritation | + | 0.6741 | 67.41% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5196 | 51.96% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | + | 0.6658 | 66.58% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5728 | 57.28% |
| Acute Oral Toxicity (c) | III | 0.5614 | 56.14% |
| Estrogen receptor binding | - | 0.5189 | 51.89% |
| Androgen receptor binding | - | 0.5231 | 52.31% |
| Thyroid receptor binding | - | 0.5446 | 54.46% |
| Glucocorticoid receptor binding | + | 0.6621 | 66.21% |
| Aromatase binding | - | 0.7304 | 73.04% |
| PPAR gamma | - | 0.8064 | 80.64% |
| Honey bee toxicity | - | 0.8252 | 82.52% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9499 | 94.99% |
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 | 94.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.29% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.73% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.69% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.97% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.15% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.70% | 89.05% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.14% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163038283 |
| LOTUS | LTS0195116 |
| wikiData | Q105250847 |