(1S,4E,8Z)-1,5,9-trimethyl-17-oxatricyclo[9.5.3.014,18]nonadeca-4,8,11(19),12,14(18),15-hexaen-12-ol
| Internal ID | c892a1fa-77a9-4e7c-a765-3606999e0bca |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (1S,4E,8Z)-1,5,9-trimethyl-17-oxatricyclo[9.5.3.014,18]nonadeca-4,8,11(19),12,14(18),15-hexaen-12-ol |
| SMILES (Canonical) | CC1=CCCC2(C=CC3=C(O2)C=C(CC(=CCC1)C)C(=C3)O)C |
| SMILES (Isomeric) | C/C/1=C\CC[C@]2(C=CC3=C(O2)C=C(C/C(=C\CC1)/C)C(=C3)O)C |
| InChI | InChI=1S/C21H26O2/c1-15-6-4-7-16(2)12-18-14-20-17(13-19(18)22)9-11-21(3,23-20)10-5-8-15/h7-9,11,13-14,22H,4-6,10,12H2,1-3H3/b15-8+,16-7-/t21-/m0/s1 |
| InChI Key | PHULLDGGFWVHPH-LFZOWFCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O2 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4E,8Z)-1,5,9-trimethyl-17-oxatricyclo[9.5.3.014,18]nonadeca-4,8,11(19),12,14(18),15-hexaen-12-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1s4e8z-159-trimethyl-17-oxatricyclo95301418nonadeca-48111912141815-hexaen-12-ol.jpg "2D Structure of (1S,4E,8Z)-1,5,9-trimethyl-17-oxatricyclo[9.5.3.014,18]nonadeca-4,8,11(19),12,14(18),15-hexaen-12-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.9005 | 90.05% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5991 | 59.91% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9179 | 91.79% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8680 | 86.80% |
| P-glycoprotein inhibitior | - | 0.4902 | 49.02% |
| P-glycoprotein substrate | - | 0.8139 | 81.39% |
| CYP3A4 substrate | + | 0.5849 | 58.49% |
| CYP2C9 substrate | + | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.6566 | 65.66% |
| CYP3A4 inhibition | - | 0.5528 | 55.28% |
| CYP2C9 inhibition | - | 0.7953 | 79.53% |
| CYP2C19 inhibition | + | 0.5427 | 54.27% |
| CYP2D6 inhibition | - | 0.8923 | 89.23% |
| CYP1A2 inhibition | + | 0.6380 | 63.80% |
| CYP2C8 inhibition | + | 0.6277 | 62.77% |
| CYP inhibitory promiscuity | - | 0.7189 | 71.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.7338 | 73.38% |
| Skin irritation | - | 0.6850 | 68.50% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8781 | 87.81% |
| Micronuclear | - | 0.9741 | 97.41% |
| Hepatotoxicity | + | 0.5148 | 51.48% |
| skin sensitisation | - | 0.5955 | 59.55% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6578 | 65.78% |
| Acute Oral Toxicity (c) | III | 0.6903 | 69.03% |
| Estrogen receptor binding | + | 0.8106 | 81.06% |
| Androgen receptor binding | - | 0.6541 | 65.41% |
| Thyroid receptor binding | + | 0.7744 | 77.44% |
| Glucocorticoid receptor binding | + | 0.6456 | 64.56% |
| Aromatase binding | + | 0.6902 | 69.02% |
| PPAR gamma | + | 0.8927 | 89.27% |
| Honey bee toxicity | - | 0.9309 | 93.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
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 | 99.05% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.62% | 91.49% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.39% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.35% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 86.45% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.81% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.20% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.64% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.20% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.60% | 93.40% |
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 | 163001584 |
| LOTUS | LTS0112928 |
| wikiData | Q105209230 |