(1R,3R,9R,10R,11R,13S)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
| Internal ID | aab6e0f2-cf3b-440b-954f-0c26ac7c2e36 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,3R,9R,10R,11R,13S)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one |
| SMILES (Canonical) | CC1C(CC2C3(C1(CC4=C(C(=O)OC4C3)C)C)O2)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](C[C@H]2[C@@]3([C@@]1(CC4=C(C(=O)O[C@@H]4C3)C)C)O2)O |
| InChI | InChI=1S/C15H20O4/c1-7-9-5-14(3)8(2)10(16)4-12-15(14,19-12)6-11(9)18-13(7)17/h8,10-12,16H,4-6H2,1-3H3/t8-,10+,11+,12-,14+,15-/m0/s1 |
| InChI Key | DTFLWGYQSOHSGD-HKKVUVRFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3R,9R,10R,11R,13S)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/02b1dee0-83ec-11ee-82b7-7b770a05b185.jpg "2D Structure of (1R,3R,9R,10R,11R,13S)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7420 | 74.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6128 | 61.28% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7912 | 79.12% |
| P-glycoprotein inhibitior | - | 0.8704 | 87.04% |
| P-glycoprotein substrate | - | 0.7252 | 72.52% |
| CYP3A4 substrate | + | 0.6473 | 64.73% |
| CYP2C9 substrate | - | 0.8083 | 80.83% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.6471 | 64.71% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.8631 | 86.31% |
| CYP2D6 inhibition | - | 0.9543 | 95.43% |
| CYP1A2 inhibition | - | 0.6781 | 67.81% |
| CYP2C8 inhibition | - | 0.8618 | 86.18% |
| CYP inhibitory promiscuity | - | 0.9144 | 91.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.3995 | 39.95% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | + | 0.5317 | 53.17% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6257 | 62.57% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5288 | 52.88% |
| skin sensitisation | - | 0.7681 | 76.81% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5323 | 53.23% |
| Acute Oral Toxicity (c) | I | 0.3553 | 35.53% |
| Estrogen receptor binding | + | 0.6375 | 63.75% |
| Androgen receptor binding | + | 0.6123 | 61.23% |
| Thyroid receptor binding | - | 0.5565 | 55.65% |
| Glucocorticoid receptor binding | + | 0.5499 | 54.99% |
| Aromatase binding | - | 0.5330 | 53.30% |
| PPAR gamma | + | 0.7202 | 72.02% |
| Honey bee toxicity | - | 0.8361 | 83.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.98% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.91% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.47% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.37% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.17% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.43% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.85% | 97.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.67% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.49% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.08% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.55% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.34% | 86.33% |
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 | 46211193 |
| LOTUS | LTS0110802 |
| wikiData | Q104988320 |