3,7,7-Trimethylcyclohepta-1,3,5-triene
| Internal ID | bb8ff408-5ed3-4aa3-9473-4a05c43c2c4f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 3,7,7-trimethylcyclohepta-1,3,5-triene |
| SMILES (Canonical) | CC1=CC=CC(C=C1)(C)C |
| SMILES (Isomeric) | CC1=CC=CC(C=C1)(C)C |
| InChI | InChI=1S/C10H14/c1-9-5-4-7-10(2,3)8-6-9/h4-8H,1-3H3 |
| InChI Key | VOURXYUVXXLJMD-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C10H14 |
| Molecular Weight | 134.22 g/mol |
| Exact Mass | 134.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 3479-89-8 |
| C10H14 |
| 3,7,7-Trimethyl-1,3,5-cycloheptatriene |
| VOURXYUVXXLJMD-UHFFFAOYSA-N |
| 1,3,5-Cycloheptatriene, 3,7,7-trimethyl- |
| 3,7,7-Trimethyl-1,3,5-cycloheptatriene # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.9537 | 95.37% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.6233 | 62.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein inhibitior | - | 0.9806 | 98.06% |
| P-glycoprotein substrate | - | 0.9551 | 95.51% |
| CYP3A4 substrate | - | 0.6153 | 61.53% |
| CYP2C9 substrate | - | 0.6202 | 62.02% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| CYP3A4 inhibition | - | 0.8242 | 82.42% |
| CYP2C9 inhibition | - | 0.8187 | 81.87% |
| CYP2C19 inhibition | - | 0.8701 | 87.01% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.8827 | 88.27% |
| CYP2C8 inhibition | - | 0.9420 | 94.20% |
| CYP inhibitory promiscuity | - | 0.6986 | 69.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5983 | 59.83% |
| Carcinogenicity (trinary) | Warning | 0.5796 | 57.96% |
| Eye corrosion | + | 0.8346 | 83.46% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7831 | 78.31% |
| Skin corrosion | - | 0.8316 | 83.16% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6900 | 69.00% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7176 | 71.76% |
| skin sensitisation | + | 0.8825 | 88.25% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5224 | 52.24% |
| Nephrotoxicity | + | 0.5528 | 55.28% |
| Acute Oral Toxicity (c) | III | 0.8643 | 86.43% |
| Estrogen receptor binding | - | 0.9193 | 91.93% |
| Androgen receptor binding | - | 0.9475 | 94.75% |
| Thyroid receptor binding | - | 0.8876 | 88.76% |
| Glucocorticoid receptor binding | - | 0.8946 | 89.46% |
| Aromatase binding | - | 0.8906 | 89.06% |
| PPAR gamma | - | 0.8687 | 86.87% |
| Honey bee toxicity | - | 0.9138 | 91.38% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9093 | 90.93% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.55% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.04% | 96.09% |
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compound!
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