4,8,13,15,15-Pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecane-4,11-diol
| Internal ID | d481dc10-c0f1-40d5-b63a-ed44e616ea6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | 4,8,13,15,15-pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecane-4,11-diol |
| SMILES (Canonical) | CC1CC(C2CC3(CCC4C3C1(C2(C)C)CCC4(C)O)C)O |
| SMILES (Isomeric) | CC1CC(C2CC3(CCC4C3C1(C2(C)C)CCC4(C)O)C)O |
| InChI | InChI=1S/C20H34O2/c1-12-10-15(21)14-11-18(4)7-6-13-16(18)20(12,17(14,2)3)9-8-19(13,5)22/h12-16,21-22H,6-11H2,1-5H3 |
| InChI Key | WNNOQHXNMDRPDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,8,13,15,15-Pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecane-4,11-diol](https://plantaedb.com/storage/docs/compounds/2023/11/48131515-pentamethyltetracyclo65111100514pentadecane-411-diol.jpg "2D Structure of 4,8,13,15,15-Pentamethyltetracyclo[6.5.1.11,10.05,14]pentadecane-4,11-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6517 | 65.17% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5181 | 51.81% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7649 | 76.49% |
| P-glycoprotein inhibitior | - | 0.8846 | 88.46% |
| P-glycoprotein substrate | - | 0.6579 | 65.79% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7341 | 73.41% |
| CYP3A4 inhibition | - | 0.9447 | 94.47% |
| CYP2C9 inhibition | - | 0.8253 | 82.53% |
| CYP2C19 inhibition | - | 0.8421 | 84.21% |
| CYP2D6 inhibition | - | 0.9657 | 96.57% |
| CYP1A2 inhibition | + | 0.5141 | 51.41% |
| CYP2C8 inhibition | - | 0.8475 | 84.75% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.4929 | 49.29% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6050 | 60.50% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6321 | 63.21% |
| skin sensitisation | + | 0.5311 | 53.11% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7461 | 74.61% |
| Acute Oral Toxicity (c) | III | 0.8742 | 87.42% |
| Estrogen receptor binding | + | 0.7595 | 75.95% |
| Androgen receptor binding | + | 0.5803 | 58.03% |
| Thyroid receptor binding | + | 0.5845 | 58.45% |
| Glucocorticoid receptor binding | + | 0.6739 | 67.39% |
| Aromatase binding | + | 0.6827 | 68.27% |
| PPAR gamma | - | 0.7415 | 74.15% |
| Honey bee toxicity | - | 0.7313 | 73.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9082 | 90.82% |
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 | 96.75% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.38% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.03% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.89% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.64% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.42% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.54% | 95.58% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.67% | 95.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.54% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.49% | 92.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.09% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.21% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.17% | 91.03% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.73% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.54% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.53% | 96.43% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.55% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.30% | 92.86% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.61% | 97.63% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.00% | 95.50% |
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 | 77995657 |
| LOTUS | LTS0031523 |
| wikiData | Q104200442 |