[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R,17S)-2,12,16,17-tetraacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] acetate
| Internal ID | ccbeaa2e-ed19-4d1f-882e-512beb04d710 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R,17S)-2,12,16,17-tetraacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H39ClO13/c1-13-10-11-20(39-15(3)32)28(8)21(40-16(4)33)12-22(41-17(5)34)29(9,44-19(7)36)24(28)26(42-18(6)35)30(38)14(2)27(37)43-25(30)23(13)31/h10-11,14,20-26,38H,1,12H2,2-9H3/b11-10-/t14-,20-,21-,22+,23-,24+,25-,26-,28-,29+,30-/m0/s1 |
| InChI Key | RLUYXGRXKZCZRM-YAHQTALESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H39ClO13 |
| Molecular Weight | 643.10 g/mol |
| Exact Mass | 642.2079190 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R,17S)-2,12,16,17-tetraacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3c26adb0-83bb-11ee-bf69-c16fa9437802.jpg "2D Structure of [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R,17S)-2,12,16,17-tetraacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.7870 | 78.70% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5751 | 57.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8392 | 83.92% |
| OATP1B3 inhibitior | + | 0.8231 | 82.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8220 | 82.20% |
| P-glycoprotein inhibitior | + | 0.8135 | 81.35% |
| P-glycoprotein substrate | - | 0.5102 | 51.02% |
| CYP3A4 substrate | + | 0.7052 | 70.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.7069 | 70.69% |
| CYP2C9 inhibition | - | 0.9145 | 91.45% |
| CYP2C19 inhibition | - | 0.8578 | 85.78% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.7758 | 77.58% |
| CYP2C8 inhibition | + | 0.5666 | 56.66% |
| CYP inhibitory promiscuity | - | 0.8803 | 88.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8401 | 84.01% |
| Carcinogenicity (trinary) | Danger | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | - | 0.5788 | 57.88% |
| Skin corrosion | - | 0.8447 | 84.47% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6690 | 66.90% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | - | 0.5215 | 52.15% |
| skin sensitisation | - | 0.6821 | 68.21% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5113 | 51.13% |
| Acute Oral Toxicity (c) | III | 0.5455 | 54.55% |
| Estrogen receptor binding | + | 0.7602 | 76.02% |
| Androgen receptor binding | + | 0.6727 | 67.27% |
| Thyroid receptor binding | + | 0.6120 | 61.20% |
| Glucocorticoid receptor binding | + | 0.7387 | 73.87% |
| Aromatase binding | + | 0.6613 | 66.13% |
| PPAR gamma | + | 0.7613 | 76.13% |
| Honey bee toxicity | - | 0.5735 | 57.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 98.39% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.03% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.97% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.79% | 95.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.30% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.35% | 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 | 21585458 |
| LOTUS | LTS0066080 |
| wikiData | Q104403684 |