(1S,2R,4S,5S,6S,10Z,13S,14S)-5,6-dihydroxy-11-methyl-7-methylidene-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione
| Internal ID | 73de3a08-96a4-41f7-9ff6-58acb8b5e62e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,2R,4S,5S,6S,10Z,13S,14S)-5,6-dihydroxy-11-methyl-7-methylidene-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione |
| SMILES (Canonical) | CC1=CC(=O)CC(=C)C2(C(C(CC(O2)C34C(O3)C(C1)OC4=O)C(=C)C)O)O |
| SMILES (Isomeric) | C/C/1=C/C(=O)CC(=C)[C@]2([C@H]([C@@H](C[C@@H](O2)[C@@]34[C@@H](O3)[C@H](C1)OC4=O)C(=C)C)O)O |
| InChI | InChI=1S/C20H24O7/c1-9(2)13-8-15-19-17(27-19)14(25-18(19)23)6-10(3)5-12(21)7-11(4)20(24,26-15)16(13)22/h5,13-17,22,24H,1,4,6-8H2,2-3H3/b10-5-/t13-,14-,15+,16-,17-,19-,20-/m0/s1 |
| InChI Key | YVCKUIYFOOOQJA-GJWMGFIOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5S,6S,10Z,13S,14S)-5,6-dihydroxy-11-methyl-7-methylidene-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e97d8fe0-8632-11ee-a817-3dd8e8ec3931.jpg "2D Structure of (1S,2R,4S,5S,6S,10Z,13S,14S)-5,6-dihydroxy-11-methyl-7-methylidene-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9372 | 93.72% |
| Caco-2 | - | 0.7413 | 74.13% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7230 | 72.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9037 | 90.37% |
| OATP1B3 inhibitior | + | 0.8917 | 89.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9139 | 91.39% |
| P-glycoprotein inhibitior | - | 0.8209 | 82.09% |
| P-glycoprotein substrate | - | 0.5467 | 54.67% |
| CYP3A4 substrate | + | 0.6354 | 63.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.5641 | 56.41% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.8630 | 86.30% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.8013 | 80.13% |
| CYP2C8 inhibition | - | 0.6956 | 69.56% |
| CYP inhibitory promiscuity | - | 0.9403 | 94.03% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5340 | 53.40% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.5532 | 55.32% |
| Skin corrosion | - | 0.8774 | 87.74% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8193 | 81.93% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.7665 | 76.65% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7140 | 71.40% |
| Acute Oral Toxicity (c) | I | 0.4595 | 45.95% |
| Estrogen receptor binding | + | 0.8121 | 81.21% |
| Androgen receptor binding | + | 0.6142 | 61.42% |
| Thyroid receptor binding | - | 0.5765 | 57.65% |
| Glucocorticoid receptor binding | + | 0.7931 | 79.31% |
| Aromatase binding | + | 0.6848 | 68.48% |
| PPAR gamma | + | 0.5911 | 59.11% |
| Honey bee toxicity | - | 0.7561 | 75.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.87% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.30% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.80% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.48% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.36% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.62% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.99% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.57% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.06% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.99% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.05% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.60% | 97.14% |
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 | 100951297 |
| LOTUS | LTS0184256 |
| wikiData | Q105365186 |