(1S,4Z,8S,9R,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
| Internal ID | 48f20a60-3b9d-4822-8299-a9a3fec086bb |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (1S,4Z,8S,9R,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione |
| SMILES (Canonical) | CC1=CC2C(C(=O)OC2=C(CCC3(C(CC1)C(=CC3=O)C(C)C)C)C)C(C)O |
| SMILES (Isomeric) | C/C/1=C\[C@@H]\2[C@H](C(=O)O/C2=C(\CC[C@]3([C@H](CC1)C(=CC3=O)C(C)C)C)/C)[C@H](C)O |
| InChI | InChI=1S/C24H34O4/c1-13(2)17-12-20(26)24(6)10-9-15(4)22-18(11-14(3)7-8-19(17)24)21(16(5)25)23(27)28-22/h11-13,16,18-19,21,25H,7-10H2,1-6H3/b14-11+,22-15-/t16-,18+,19+,21+,24-/m0/s1 |
| InChI Key | CCMBGMOYVQDEBC-GAEHKMOTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O4 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,4Z,8S,9R,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/cfa5b2b0-8846-11ee-9043-9d1116052a0d.jpg "2D Structure of (1S,4Z,8S,9R,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.7117 | 71.17% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7139 | 71.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.8851 | 88.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6371 | 63.71% |
| P-glycoprotein inhibitior | - | 0.5377 | 53.77% |
| P-glycoprotein substrate | - | 0.6680 | 66.80% |
| CYP3A4 substrate | + | 0.6381 | 63.81% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8951 | 89.51% |
| CYP3A4 inhibition | - | 0.7890 | 78.90% |
| CYP2C9 inhibition | - | 0.7748 | 77.48% |
| CYP2C19 inhibition | - | 0.9130 | 91.30% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | + | 0.7051 | 70.51% |
| CYP2C8 inhibition | - | 0.6907 | 69.07% |
| CYP inhibitory promiscuity | - | 0.9522 | 95.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5306 | 53.06% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | + | 0.6039 | 60.39% |
| Skin corrosion | - | 0.8885 | 88.85% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4814 | 48.14% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6218 | 62.18% |
| skin sensitisation | - | 0.6664 | 66.64% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6893 | 68.93% |
| Acute Oral Toxicity (c) | III | 0.4836 | 48.36% |
| Estrogen receptor binding | + | 0.7191 | 71.91% |
| Androgen receptor binding | + | 0.5932 | 59.32% |
| Thyroid receptor binding | + | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | + | 0.8382 | 83.82% |
| Aromatase binding | - | 0.5701 | 57.01% |
| PPAR gamma | + | 0.5936 | 59.36% |
| Honey bee toxicity | - | 0.7501 | 75.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.52% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.91% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.97% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.30% | 93.67% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.17% | 91.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.52% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.39% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.08% | 91.24% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.42% | 85.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.58% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.08% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.80% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.01% | 99.23% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.16% | 96.33% |
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 | 162935123 |
| LOTUS | LTS0240192 |
| wikiData | Q104953473 |