(1R,4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-ol
| Internal ID | a2957d93-62cb-479a-8312-e1a75304cec5 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1R,4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-ol |
| SMILES (Canonical) | CC1=CCCC(=C)C2C(CC1)C(=CC=CC(C)(C)O)COC2O |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)[C@H]2[C@H](CC1)/C(=C\C=C\C(C)(C)O)/CO[C@H]2O |
| InChI | InChI=1S/C20H30O3/c1-14-7-5-8-15(2)18-17(11-10-14)16(13-23-19(18)21)9-6-12-20(3,4)22/h6-7,9,12,17-19,21-22H,2,5,8,10-11,13H2,1,3-4H3/b12-6+,14-7+,16-9-/t17-,18+,19-/m1/s1 |
| InChI Key | GVOYGZRFVYIDGT-CNEFNWARSA-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) | 49.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1eb66eb0-8428-11ee-a506-59259ffedc7b.jpg "2D Structure of (1R,4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | + | 0.7303 | 73.03% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6933 | 69.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.8972 | 89.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7303 | 73.03% |
| P-glycoprotein inhibitior | - | 0.8004 | 80.04% |
| P-glycoprotein substrate | - | 0.8003 | 80.03% |
| CYP3A4 substrate | + | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8205 | 82.05% |
| CYP3A4 inhibition | - | 0.7384 | 73.84% |
| CYP2C9 inhibition | - | 0.6637 | 66.37% |
| CYP2C19 inhibition | - | 0.6498 | 64.98% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | - | 0.5814 | 58.14% |
| CYP2C8 inhibition | + | 0.5836 | 58.36% |
| CYP inhibitory promiscuity | - | 0.8662 | 86.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6540 | 65.40% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.6650 | 66.50% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7054 | 70.54% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.5645 | 56.45% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5631 | 56.31% |
| Acute Oral Toxicity (c) | III | 0.6482 | 64.82% |
| Estrogen receptor binding | - | 0.5389 | 53.89% |
| Androgen receptor binding | + | 0.5300 | 53.00% |
| Thyroid receptor binding | + | 0.6848 | 68.48% |
| Glucocorticoid receptor binding | + | 0.7490 | 74.90% |
| Aromatase binding | - | 0.7392 | 73.92% |
| PPAR gamma | + | 0.6322 | 63.22% |
| Honey bee toxicity | - | 0.8809 | 88.09% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 95.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.74% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 92.60% | 89.76% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 90.52% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.89% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.33% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.73% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.49% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.11% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.42% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162923768 |
| LOTUS | LTS0217412 |
| wikiData | Q105021496 |