[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol
| Internal ID | 3c9d534c-2424-4477-8018-053b095d2da6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol |
| SMILES (Canonical) | CC1=CCC2(CCC3(CCC(C3C2CCC(=CCC1)CO)C(=C)C)C)C |
| SMILES (Isomeric) | C/C/1=C/C[C@@]2(CC[C@]3(CC[C@H]([C@@H]3[C@H]2CC/C(=C/CC1)/CO)C(=C)C)C)C |
| InChI | InChI=1S/C25H40O/c1-18(2)21-12-14-25(5)16-15-24(4)13-11-19(3)7-6-8-20(17-26)9-10-22(24)23(21)25/h8,11,21-23,26H,1,6-7,9-10,12-17H2,2-5H3/b19-11-,20-8-/t21-,22+,23+,24+,25+/m0/s1 |
| InChI Key | DCNGLOIOZYSSRI-SAILUHJUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O |
| Molecular Weight | 356.60 g/mol |
| Exact Mass | 356.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/46aa7bc0-861e-11ee-a461-61f184e2dbef.jpg "2D Structure of [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7992 | 79.92% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.8343 | 83.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.8846 | 88.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8135 | 81.35% |
| P-glycoprotein inhibitior | - | 0.6201 | 62.01% |
| P-glycoprotein substrate | - | 0.6556 | 65.56% |
| CYP3A4 substrate | + | 0.6034 | 60.34% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.6665 | 66.65% |
| CYP2C9 inhibition | - | 0.5430 | 54.30% |
| CYP2C19 inhibition | - | 0.6779 | 67.79% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | - | 0.7946 | 79.46% |
| CYP2C8 inhibition | + | 0.5475 | 54.75% |
| CYP inhibitory promiscuity | - | 0.6967 | 69.67% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6155 | 61.55% |
| Eye corrosion | - | 0.9406 | 94.06% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.6972 | 69.72% |
| Skin corrosion | - | 0.9754 | 97.54% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8787 | 87.87% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | + | 0.6465 | 64.65% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6283 | 62.83% |
| Acute Oral Toxicity (c) | III | 0.7652 | 76.52% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | + | 0.6188 | 61.88% |
| Thyroid receptor binding | + | 0.7405 | 74.05% |
| Glucocorticoid receptor binding | + | 0.8574 | 85.74% |
| Aromatase binding | + | 0.7373 | 73.73% |
| PPAR gamma | + | 0.5442 | 54.42% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 98.67% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.29% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.10% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.81% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.04% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.32% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.52% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.32% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162976577 |
| LOTUS | LTS0183962 |
| wikiData | Q104975610 |