CID 11726660
| Internal ID | 12e3c2d1-1ca6-436d-946a-b4dd8315d00d |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O3/c1-7-14(3)21-16(11-9-10-15(4)19(25)8-2)17-12-20-23(5,26-20)13-18(17)22-24(21,6)27-22/h7,9-11,16-18,20-22H,8,12-13H2,1-6H3/b11-9+,14-7+,15-10+/t16-,17-,18+,20-,21-,22-,23+,24+/m0/s1 |
| InChI Key | OVEGDGKHYKKMJM-BVHIDXDYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O3 |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 42.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEBI:205001 |
| (4E,6E)-7-[(1R,2S,4R,5R,6S,7S,9S,11R)-5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-4-methylhepta-4,6-dien-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.6029 | 60.29% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4659 | 46.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9090 | 90.90% |
| P-glycoprotein inhibitior | + | 0.6604 | 66.04% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6337 | 63.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.6481 | 64.81% |
| CYP2C9 inhibition | - | 0.6865 | 68.65% |
| CYP2C19 inhibition | - | 0.6471 | 64.71% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.6055 | 60.55% |
| CYP2C8 inhibition | + | 0.4459 | 44.59% |
| CYP inhibitory promiscuity | + | 0.5647 | 56.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7613 | 76.13% |
| Carcinogenicity (trinary) | Non-required | 0.6287 | 62.87% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9708 | 97.08% |
| Skin irritation | - | 0.6200 | 62.00% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7006 | 70.06% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5508 | 55.08% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6057 | 60.57% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | + | 0.8436 | 84.36% |
| Androgen receptor binding | + | 0.6276 | 62.76% |
| Thyroid receptor binding | + | 0.7489 | 74.89% |
| Glucocorticoid receptor binding | + | 0.7494 | 74.94% |
| Aromatase binding | + | 0.6643 | 66.43% |
| PPAR gamma | + | 0.6520 | 65.20% |
| Honey bee toxicity | - | 0.6040 | 60.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.34% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 90.42% | 89.76% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.14% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.80% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.62% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.75% | 96.21% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.10% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.89% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.51% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.35% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.75% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.30% | 92.94% |
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 | 11726660 |
| LOTUS | LTS0038266 |
| wikiData | Q77421435 |