(3S)-5-[(1R,5E,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-2-methylpentane-2,3-diol
| Internal ID | e110e51b-b9bd-4c60-af83-88f76f36249a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | (3S)-5-[(1R,5E,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-2-methylpentane-2,3-diol |
| SMILES (Canonical) | CC1=CCCC(=C)C2CC(C2CC1)(C)CCC(C(C)(C)O)O |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)[C@@H]2C[C@]([C@H]2CC1)(C)CC[C@@H](C(C)(C)O)O |
| InChI | InChI=1S/C20H34O2/c1-14-7-6-8-15(2)16-13-20(5,17(16)10-9-14)12-11-18(21)19(3,4)22/h7,16-18,21-22H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17-,18-,20-/m0/s1 |
| InChI Key | OXLHKFPTAXUBDP-LJCLUZMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[(1R,5E,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-2-methylpentane-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0581be50-7f94-11ee-9eb7-15ce316f0b85.jpg "2D Structure of (3S)-5-[(1R,5E,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-2-methylpentane-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.6585 | 65.85% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4279 | 42.79% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9623 | 96.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6876 | 68.76% |
| P-glycoprotein inhibitior | - | 0.8182 | 81.82% |
| P-glycoprotein substrate | - | 0.7108 | 71.08% |
| CYP3A4 substrate | + | 0.6038 | 60.38% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.6113 | 61.13% |
| CYP2C9 inhibition | - | 0.6595 | 65.95% |
| CYP2C19 inhibition | - | 0.5600 | 56.00% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | - | 0.6280 | 62.80% |
| CYP2C8 inhibition | - | 0.5574 | 55.74% |
| CYP inhibitory promiscuity | - | 0.8530 | 85.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6715 | 67.15% |
| Eye corrosion | - | 0.9576 | 95.76% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.5565 | 55.65% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4694 | 46.94% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6431 | 64.31% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8259 | 82.59% |
| Acute Oral Toxicity (c) | III | 0.7738 | 77.38% |
| Estrogen receptor binding | + | 0.6112 | 61.12% |
| Androgen receptor binding | + | 0.5200 | 52.00% |
| Thyroid receptor binding | + | 0.6906 | 69.06% |
| Glucocorticoid receptor binding | + | 0.7981 | 79.81% |
| Aromatase binding | - | 0.5340 | 53.40% |
| PPAR gamma | - | 0.5624 | 56.24% |
| Honey bee toxicity | - | 0.8735 | 87.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9540 | 95.40% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.01% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.21% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.75% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.50% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.45% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.15% | 94.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.29% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.90% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.69% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.71% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.24% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.90% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.73% | 96.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.10% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162997045 |
| LOTUS | LTS0107055 |
| wikiData | Q105202767 |