(1S,3R,5R,6S,8R,9S,10S,11R,14R,16S,17S,18R,19R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol
| Internal ID | 0f677e49-975f-4d15-b7c5-68728789b2b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | (1S,3R,5R,6S,8R,9S,10S,11R,14R,16S,17S,18R,19R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol |
| SMILES (Canonical) | CC12CC(CC34C1C5CC67C3C(C(C(C6C4N5C2O)O)C(=C)C7)O)O |
| SMILES (Isomeric) | C[C@@]12C[C@@H](C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@H]([C@H]([C@H]([C@@H]6[C@H]4N5[C@H]2O)O)C(=C)C7)O)O |
| InChI | InChI=1S/C20H27NO4/c1-7-3-19-6-9-14-18(2)4-8(22)5-20(14)15(19)13(24)10(7)12(23)11(19)16(20)21(9)17(18)25/h8-17,22-25H,1,3-6H2,2H3/t8-,9-,10-,11+,12+,13-,14+,15+,16+,17-,18+,19-,20-/m0/s1 |
| InChI Key | JCKZXMNGGNWPAP-AJVITKMJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H27NO4 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 84.20 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,3R,5R,6S,8R,9S,10S,11R,14R,16S,17S,18R,19R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/6e3a0e00-85d6-11ee-a418-0fbbb24112e1.jpg "2D Structure of (1S,3R,5R,6S,8R,9S,10S,11R,14R,16S,17S,18R,19R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9661 | 96.61% |
| Caco-2 | - | 0.7196 | 71.96% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.3687 | 36.87% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8469 | 84.69% |
| P-glycoprotein inhibitior | - | 0.8918 | 89.18% |
| P-glycoprotein substrate | - | 0.5768 | 57.68% |
| CYP3A4 substrate | + | 0.6243 | 62.43% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.7521 | 75.21% |
| CYP3A4 inhibition | - | 0.9485 | 94.85% |
| CYP2C9 inhibition | - | 0.8136 | 81.36% |
| CYP2C19 inhibition | - | 0.7713 | 77.13% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.8291 | 82.91% |
| CYP2C8 inhibition | - | 0.6965 | 69.65% |
| CYP inhibitory promiscuity | - | 0.7602 | 76.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4788 | 47.88% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.7500 | 75.00% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4442 | 44.42% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8363 | 83.63% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.8149 | 81.49% |
| Acute Oral Toxicity (c) | III | 0.4223 | 42.23% |
| Estrogen receptor binding | + | 0.6821 | 68.21% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | + | 0.7462 | 74.62% |
| Glucocorticoid receptor binding | + | 0.6588 | 65.88% |
| Aromatase binding | + | 0.5957 | 59.57% |
| PPAR gamma | + | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.8522 | 85.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7047 | 70.47% |
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 | 93.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.83% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.32% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.59% | 87.16% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.91% | 94.45% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.89% | 88.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.68% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
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 | 163104529 |
| LOTUS | LTS0136213 |
| wikiData | Q103787885 |