1,7,11-Trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol
| Internal ID | f0025ce6-b0e6-4eb8-80b6-876a339a6b76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol |
| SMILES (Canonical) | CC1=CC=C(C(CC(C=CCC(=CCC1)C)(C)O)O)C(C)C |
| SMILES (Isomeric) | CC1=CC=C(C(CC(C=CCC(=CCC1)C)(C)O)O)C(C)C |
| InChI | InChI=1S/C20H32O2/c1-15(2)18-12-11-17(4)9-6-8-16(3)10-7-13-20(5,22)14-19(18)21/h7-8,11-13,15,19,21-22H,6,9-10,14H2,1-5H3 |
| InChI Key | CARDWPJQSUSFMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.7759 | 77.59% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4842 | 48.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6199 | 61.99% |
| P-glycoprotein inhibitior | - | 0.8187 | 81.87% |
| P-glycoprotein substrate | - | 0.8018 | 80.18% |
| CYP3A4 substrate | + | 0.5792 | 57.92% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.7866 | 78.66% |
| CYP3A4 inhibition | - | 0.7943 | 79.43% |
| CYP2C9 inhibition | - | 0.7845 | 78.45% |
| CYP2C19 inhibition | - | 0.7312 | 73.12% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.6510 | 65.10% |
| CYP2C8 inhibition | - | 0.8401 | 84.01% |
| CYP inhibitory promiscuity | - | 0.7792 | 77.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9649 | 96.49% |
| Eye irritation | - | 0.8240 | 82.40% |
| Skin irritation | + | 0.6250 | 62.50% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3796 | 37.96% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6018 | 60.18% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5219 | 52.19% |
| Acute Oral Toxicity (c) | III | 0.4211 | 42.11% |
| Estrogen receptor binding | - | 0.5486 | 54.86% |
| Androgen receptor binding | - | 0.7578 | 75.78% |
| Thyroid receptor binding | + | 0.6910 | 69.10% |
| Glucocorticoid receptor binding | + | 0.5648 | 56.48% |
| Aromatase binding | - | 0.5467 | 54.67% |
| PPAR gamma | + | 0.5562 | 55.62% |
| Honey bee toxicity | - | 0.8131 | 81.31% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9003 | 90.03% |
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 | 95.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.38% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.09% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.61% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.29% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.29% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72730093 |
| LOTUS | LTS0173231 |
| wikiData | Q104951807 |