Humula-1(10), 4, 7-trien-6alpha-ol
| Internal ID | e277d64b-0d8f-4311-b4b2-08e4c5776fd1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2Z,6Z,9Z)-3,7,11,11-tetramethylcycloundeca-2,6,9-trien-1-ol |
| SMILES (Canonical) | CC1=CC(C(C=CCC(=CCC1)C)(C)C)O |
| SMILES (Isomeric) | C/C/1=C/[C@H](C(/C=C\C/C(=C\CC1)/C)(C)C)O |
| InChI | InChI=1S/C15H24O/c1-12-7-5-8-13(2)11-14(16)15(3,4)10-6-9-12/h6-7,10-11,14,16H,5,8-9H2,1-4H3/b10-6-,12-7-,13-11-/t14-/m1/s1 |
| InChI Key | WSLMZQPHUIKFIL-UUPFJJSZSA-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 | 3.40 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.9492 | 94.92% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4491 | 44.91% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9501 | 95.01% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7345 | 73.45% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.9238 | 92.38% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.8128 | 81.28% |
| CYP2C9 inhibition | - | 0.7457 | 74.57% |
| CYP2C19 inhibition | - | 0.7358 | 73.58% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | - | 0.6384 | 63.84% |
| CYP2C8 inhibition | - | 0.8517 | 85.17% |
| CYP inhibitory promiscuity | - | 0.7408 | 74.08% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6128 | 61.28% |
| Eye corrosion | - | 0.9063 | 90.63% |
| Eye irritation | + | 0.7089 | 70.89% |
| Skin irritation | + | 0.7733 | 77.33% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4779 | 47.79% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.8099 | 80.99% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6105 | 61.05% |
| Acute Oral Toxicity (c) | III | 0.7181 | 71.81% |
| Estrogen receptor binding | - | 0.8876 | 88.76% |
| Androgen receptor binding | - | 0.8376 | 83.76% |
| Thyroid receptor binding | - | 0.7144 | 71.44% |
| Glucocorticoid receptor binding | - | 0.6767 | 67.67% |
| Aromatase binding | - | 0.6233 | 62.33% |
| PPAR gamma | - | 0.6720 | 67.20% |
| Honey bee toxicity | - | 0.9023 | 90.23% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.40% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.84% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.17% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.51% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.38% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101618860 |
| LOTUS | LTS0125148 |
| wikiData | Q77279296 |