3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3alpha,3aalpha,8aalpha)]-
| Internal ID | c98ccbe7-6af4-4828-84f6-28e7fc42b89a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,3aR,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol |
| SMILES (Canonical) | CC1=CCC2(CCC(C2(CC1)O)C(C)C)C |
| SMILES (Isomeric) | CC1=CC[C@@]2(CC[C@H]([C@@]2(CC1)O)C(C)C)C |
| InChI | InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m0/s1 |
| InChI Key | XZYQCFABZDVOPN-RRFJBIMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| cis-Dauc-8-en-5.beta.-ol |
| 3-Isopropyl-6,8a-dimethyl-2,3,4,5,8,8a-hexahydro-3a(1H)-azulenol # |
| XZYQCFABZDVOPN-RRFJBIMHSA-N |
| 3a.alpha.(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3.alpha.-isopropyl-6,8a.alpha.-dimethyl-, (+)- |
![2D Structure of 3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3alpha,3aalpha,8aalpha)]-](https://plantaedb.com/storage/docs/compounds/2023/07/972a8a30-25a1-11ee-b926-3104302bdab6.jpg "2D Structure of 3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3alpha,3aalpha,8aalpha)]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.8897 | 88.97% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5667 | 56.67% |
| OATP2B1 inhibitior | - | 0.8460 | 84.60% |
| OATP1B1 inhibitior | + | 0.9495 | 94.95% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7552 | 75.52% |
| P-glycoprotein inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein substrate | - | 0.8499 | 84.99% |
| CYP3A4 substrate | + | 0.5080 | 50.80% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.7247 | 72.47% |
| CYP2C19 inhibition | - | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.6592 | 65.92% |
| CYP2C8 inhibition | - | 0.8478 | 84.78% |
| CYP inhibitory promiscuity | - | 0.8489 | 84.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5714 | 57.14% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.7292 | 72.92% |
| Skin irritation | + | 0.7479 | 74.79% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.8314 | 83.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4281 | 42.81% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | + | 0.6128 | 61.28% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4584 | 45.84% |
| Acute Oral Toxicity (c) | III | 0.7259 | 72.59% |
| Estrogen receptor binding | - | 0.8500 | 85.00% |
| Androgen receptor binding | + | 0.6117 | 61.17% |
| Thyroid receptor binding | - | 0.6782 | 67.82% |
| Glucocorticoid receptor binding | - | 0.7327 | 73.27% |
| Aromatase binding | - | 0.6867 | 68.67% |
| PPAR gamma | - | 0.7574 | 75.74% |
| Honey bee toxicity | - | 0.8960 | 89.60% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9597 | 95.97% |
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 | 95.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.48% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.16% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.89% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.06% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.67% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.80% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.73% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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