(1S,4S,6S,9R,10S,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one
| Internal ID | 49698d3b-3931-46d3-9050-b3c0fe5b23fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,4S,6S,9R,10S,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one |
| SMILES (Canonical) | CC1(C2CCC34CC(CCC3C2(CC(=O)C1O)C)C5(C4O5)C)C |
| SMILES (Isomeric) | C[C@@]12CC(=O)[C@H](C([C@H]1CC[C@@]34[C@H]2CC[C@@H](C3)[C@]5([C@@H]4O5)C)(C)C)O |
| InChI | InChI=1S/C20H30O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11,13-16,22H,5-10H2,1-4H3/t11-,13+,14-,15+,16-,18+,19-,20-/m0/s1 |
| InChI Key | LITXYSWNBQTRAI-YWDXWXQYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6S,9R,10S,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/07/9d98ace0-24d5-11ee-9b1d-ad6f8f3575e7.jpg "2D Structure of (1S,4S,6S,9R,10S,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.6301 | 63.01% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7421 | 74.21% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6523 | 65.23% |
| P-glycoprotein inhibitior | - | 0.8039 | 80.39% |
| P-glycoprotein substrate | - | 0.8290 | 82.90% |
| CYP3A4 substrate | + | 0.6473 | 64.73% |
| CYP2C9 substrate | + | 0.5528 | 55.28% |
| CYP2D6 substrate | - | 0.7710 | 77.10% |
| CYP3A4 inhibition | - | 0.7785 | 77.85% |
| CYP2C9 inhibition | - | 0.6453 | 64.53% |
| CYP2C19 inhibition | - | 0.7045 | 70.45% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.6170 | 61.70% |
| CYP2C8 inhibition | - | 0.8167 | 81.67% |
| CYP inhibitory promiscuity | - | 0.9625 | 96.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6873 | 68.73% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.5738 | 57.38% |
| Skin corrosion | - | 0.8914 | 89.14% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6216 | 62.16% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6516 | 65.16% |
| skin sensitisation | - | 0.7332 | 73.32% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5511 | 55.11% |
| Acute Oral Toxicity (c) | III | 0.5604 | 56.04% |
| Estrogen receptor binding | + | 0.8929 | 89.29% |
| Androgen receptor binding | + | 0.5681 | 56.81% |
| Thyroid receptor binding | + | 0.7006 | 70.06% |
| Glucocorticoid receptor binding | + | 0.7480 | 74.80% |
| Aromatase binding | + | 0.6101 | 61.01% |
| PPAR gamma | - | 0.5979 | 59.79% |
| Honey bee toxicity | - | 0.8077 | 80.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9197 | 91.97% |
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 | 92.33% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.93% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.17% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.70% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.24% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.22% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.05% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.78% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.07% | 98.46% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.85% | 95.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.55% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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