(1S,5S,9R,10S)-10-[(2R)-2-hydroxy-4-methylpent-3-enyl]-10-methyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-ol
| Internal ID | dad94377-31e4-466a-b852-01d18c395cc9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | (1S,5S,9R,10S)-10-[(2R)-2-hydroxy-4-methylpent-3-enyl]-10-methyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-ol |
| SMILES (Canonical) | CC(=CC(CC1(CC2C1CCC(=C)C(CCC2=C)O)C)O)C |
| SMILES (Isomeric) | CC(=C[C@@H](C[C@@]1(C[C@H]2[C@H]1CCC(=C)[C@H](CCC2=C)O)C)O)C |
| InChI | InChI=1S/C20H32O2/c1-13(2)10-16(21)11-20(5)12-17-14(3)7-9-19(22)15(4)6-8-18(17)20/h10,16-19,21-22H,3-4,6-9,11-12H2,1-2,5H3/t16-,17+,18+,19-,20+/m0/s1 |
| InChI Key | BQMIRYIEZBTKMJ-MFKWGIFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,5S,9R,10S)-10-[(2R)-2-hydroxy-4-methylpent-3-enyl]-10-methyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4b3ab4d0-843a-11ee-9586-516016812114.jpg "2D Structure of (1S,5S,9R,10S)-10-[(2R)-2-hydroxy-4-methylpent-3-enyl]-10-methyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7053 | 70.53% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4437 | 44.37% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5712 | 57.12% |
| P-glycoprotein inhibitior | - | 0.8417 | 84.17% |
| P-glycoprotein substrate | - | 0.7770 | 77.70% |
| CYP3A4 substrate | + | 0.5898 | 58.98% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.5410 | 54.10% |
| CYP2C9 inhibition | - | 0.8414 | 84.14% |
| CYP2C19 inhibition | - | 0.6781 | 67.81% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.7112 | 71.12% |
| CYP2C8 inhibition | - | 0.6618 | 66.18% |
| CYP inhibitory promiscuity | - | 0.7855 | 78.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6436 | 64.36% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.8398 | 83.98% |
| Skin irritation | + | 0.5104 | 51.04% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5425 | 54.25% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6200 | 62.00% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6814 | 68.14% |
| Acute Oral Toxicity (c) | III | 0.7276 | 72.76% |
| Estrogen receptor binding | + | 0.7052 | 70.52% |
| Androgen receptor binding | + | 0.5242 | 52.42% |
| Thyroid receptor binding | + | 0.6704 | 67.04% |
| Glucocorticoid receptor binding | + | 0.7953 | 79.53% |
| Aromatase binding | + | 0.5361 | 53.61% |
| PPAR gamma | - | 0.5642 | 56.42% |
| Honey bee toxicity | - | 0.7961 | 79.61% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 96.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.48% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.98% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.44% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.30% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.86% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.71% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.39% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.99% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.91% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.21% | 99.17% |
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 | 163062848 |
| LOTUS | LTS0125085 |
| wikiData | Q104944436 |