(1S,2S,7S,10S,12S)-2,6,6-Trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane
| Internal ID | 9ec07fa3-09c0-4d74-aa07-51cf367fab7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (1S,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20-/m0/s1 |
| InChI Key | GNNRCBBKCVNPSC-TXTPUJOMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 52592-29-7 |
| (1S,2S,7S,10S,12S)-2,6,6-Trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane |
| CHEBI:29518 |
| DTXSID30332109 |
![2D Structure of (1S,2S,7S,10S,12S)-2,6,6-Trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane](https://plantaedb.com/storage/docs/compounds/2023/11/cid-443481.jpg "2D Structure of (1S,2S,7S,10S,12S)-2,6,6-Trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.7920 | 79.20% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.7161 | 71.61% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.8779 | 87.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8335 | 83.35% |
| P-glycoprotein inhibitior | - | 0.8465 | 84.65% |
| P-glycoprotein substrate | - | 0.7698 | 76.98% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7518 | 75.18% |
| CYP3A4 inhibition | - | 0.8496 | 84.96% |
| CYP2C9 inhibition | - | 0.6889 | 68.89% |
| CYP2C19 inhibition | - | 0.5953 | 59.53% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.8006 | 80.06% |
| CYP2C8 inhibition | + | 0.5101 | 51.01% |
| CYP inhibitory promiscuity | - | 0.6220 | 62.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4841 | 48.41% |
| Eye corrosion | - | 0.9468 | 94.68% |
| Eye irritation | + | 0.7213 | 72.13% |
| Skin irritation | - | 0.6005 | 60.05% |
| Skin corrosion | - | 0.9650 | 96.50% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4077 | 40.77% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5900 | 59.00% |
| skin sensitisation | + | 0.7788 | 77.88% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7199 | 71.99% |
| Acute Oral Toxicity (c) | III | 0.8450 | 84.50% |
| Estrogen receptor binding | + | 0.7514 | 75.14% |
| Androgen receptor binding | + | 0.5585 | 55.85% |
| Thyroid receptor binding | + | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | + | 0.7212 | 72.12% |
| Aromatase binding | + | 0.7384 | 73.84% |
| PPAR gamma | - | 0.7705 | 77.05% |
| Honey bee toxicity | - | 0.8842 | 88.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.13% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.76% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.14% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.71% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.42% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.87% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.19% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.96% | 93.99% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.77% | 95.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.65% | 93.40% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.23% | 95.38% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.71% | 96.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.00% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.56% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.03% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 443481 |
| LOTUS | LTS0195135 |
| wikiData | Q105107081 |