(3S,4Z,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one
| Internal ID | 628fe219-7686-4212-8521-51d59f9e0af5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (3S,4Z,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one |
| SMILES (Canonical) | CC1=CCCC(=C)CCC2CCC3=C(C2(C)C)C(=O)C1C3O |
| SMILES (Isomeric) | C/C/1=C/CCC(=C)CC[C@@H]2CCC3=C(C2(C)C)C(=O)[C@@H]1[C@H]3O |
| InChI | InChI=1S/C20H28O2/c1-12-6-5-7-13(2)16-18(21)15-11-10-14(9-8-12)20(3,4)17(15)19(16)22/h7,14,16,18,21H,1,5-6,8-11H2,2-4H3/b13-7-/t14-,16+,18+/m1/s1 |
| InChI Key | NFIMVVUHGOJOGK-DBNFJLELSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3S,4Z,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2ec08040-8106-11ee-9b69-eb301ac01185.jpg "2D Structure of (3S,4Z,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.7909 | 79.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6626 | 66.26% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | + | 0.8456 | 84.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5083 | 50.83% |
| P-glycoprotein inhibitior | - | 0.8275 | 82.75% |
| P-glycoprotein substrate | - | 0.8129 | 81.29% |
| CYP3A4 substrate | + | 0.5917 | 59.17% |
| CYP2C9 substrate | - | 0.6830 | 68.30% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.9386 | 93.86% |
| CYP2C9 inhibition | - | 0.6022 | 60.22% |
| CYP2C19 inhibition | - | 0.5341 | 53.41% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.6708 | 67.08% |
| CYP2C8 inhibition | - | 0.7229 | 72.29% |
| CYP inhibitory promiscuity | - | 0.8417 | 84.17% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5390 | 53.90% |
| Eye corrosion | - | 0.9573 | 95.73% |
| Eye irritation | - | 0.8641 | 86.41% |
| Skin irritation | + | 0.5821 | 58.21% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7416 | 74.16% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | + | 0.5918 | 59.18% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5502 | 55.02% |
| Acute Oral Toxicity (c) | III | 0.7122 | 71.22% |
| Estrogen receptor binding | - | 0.5448 | 54.48% |
| Androgen receptor binding | - | 0.6781 | 67.81% |
| Thyroid receptor binding | - | 0.4918 | 49.18% |
| Glucocorticoid receptor binding | + | 0.6348 | 63.48% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5283 | 52.83% |
| Honey bee toxicity | - | 0.9235 | 92.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.84% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.92% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.15% | 93.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.98% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.34% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.13% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.75% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.37% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.31% | 99.23% |
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 | 23230174 |
| LOTUS | LTS0022523 |
| wikiData | Q105178485 |