(1S,3R,4S,8R,9S,10S,13R)-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecane-9,10-diol
| Internal ID | dcbc870a-bd17-4bba-bbd1-3dafeb68ec50 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,3R,4S,8R,9S,10S,13R)-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecane-9,10-diol |
| SMILES (Canonical) | CC1(CC2C(C1)C3(CC34C(OCC4(C2O)O)OC)C)C |
| SMILES (Isomeric) | C[C@]12C[C@]13[C@@H](OC[C@@]3([C@H]([C@H]4[C@@H]2CC(C4)(C)C)O)O)OC |
| InChI | InChI=1S/C16H26O4/c1-13(2)5-9-10(6-13)14(3)7-15(14)12(19-4)20-8-16(15,18)11(9)17/h9-12,17-18H,5-8H2,1-4H3/t9-,10+,11+,12-,14-,15+,16+/m1/s1 |
| InChI Key | DEBINYRQIQKNDF-YDVAJBCMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 243447-93-0 |
| (1aR,1bS,4aR,5S,5aS,8R,8aS)-Octahydro-8-methoxy-1a,3,3-trimethyl-8H-cyclopenta[f]cycloprop[d]isobenzofuran-5,5a(6H)-diol |
![2D Structure of (1S,3R,4S,8R,9S,10S,13R)-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecane-9,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3e9955a0-86e4-11ee-8b23-0d9aa591a2c4.jpg "2D Structure of (1S,3R,4S,8R,9S,10S,13R)-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecane-9,10-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9301 | 93.01% |
| Caco-2 | + | 0.5281 | 52.81% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6013 | 60.13% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7236 | 72.36% |
| P-glycoprotein inhibitior | - | 0.8857 | 88.57% |
| P-glycoprotein substrate | - | 0.7776 | 77.76% |
| CYP3A4 substrate | + | 0.6059 | 60.59% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8229 | 82.29% |
| CYP3A4 inhibition | - | 0.7364 | 73.64% |
| CYP2C9 inhibition | - | 0.7303 | 73.03% |
| CYP2C19 inhibition | - | 0.7824 | 78.24% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.7060 | 70.60% |
| CYP2C8 inhibition | - | 0.7895 | 78.95% |
| CYP inhibitory promiscuity | - | 0.9573 | 95.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5252 | 52.52% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6676 | 66.76% |
| skin sensitisation | - | 0.8407 | 84.07% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6680 | 66.80% |
| Acute Oral Toxicity (c) | III | 0.3729 | 37.29% |
| Estrogen receptor binding | + | 0.7110 | 71.10% |
| Androgen receptor binding | + | 0.7015 | 70.15% |
| Thyroid receptor binding | + | 0.6212 | 62.12% |
| Glucocorticoid receptor binding | + | 0.5523 | 55.23% |
| Aromatase binding | + | 0.6103 | 61.03% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7392 | 73.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9109 | 91.09% |
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 | 95.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.55% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.89% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.56% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.92% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.63% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.64% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.26% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.61% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.18% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.54% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10493175 |
| LOTUS | LTS0263020 |
| wikiData | Q77514151 |