[(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate
| Internal ID | a23549eb-0234-49fd-a0c0-bbfd7841fdb2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35ClO12/c1-11-9-18(36-14(4)30)22(38-16(6)32)26(8)19(37-15(5)31)10-27(35)12(2)21(29)24-28(41-27,13(3)25(34)40-24)23(20(11)26)39-17(7)33/h13,18-24,35H,1-2,9-10H2,3-8H3/t13-,18-,19-,20+,21-,22-,23-,24-,26+,27+,28+/m1/s1 |
| InChI Key | TVGNEOWHUDAQPB-ABTJUVGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35ClO12 |
| Molecular Weight | 599.00 g/mol |
| Exact Mass | 598.1817042 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6f5b2730-86d0-11ee-9bd8-b50285fec356.jpg "2D Structure of [(1S,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.7810 | 78.10% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5265 | 52.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8682 | 86.82% |
| OATP1B3 inhibitior | + | 0.8068 | 80.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7628 | 76.28% |
| P-glycoprotein inhibitior | + | 0.7680 | 76.80% |
| P-glycoprotein substrate | - | 0.5569 | 55.69% |
| CYP3A4 substrate | + | 0.6966 | 69.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.5819 | 58.19% |
| CYP2C9 inhibition | - | 0.9050 | 90.50% |
| CYP2C19 inhibition | - | 0.8505 | 85.05% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.8503 | 85.03% |
| CYP2C8 inhibition | - | 0.5732 | 57.32% |
| CYP inhibitory promiscuity | - | 0.8685 | 86.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8657 | 86.57% |
| Carcinogenicity (trinary) | Danger | 0.6087 | 60.87% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8909 | 89.09% |
| Skin irritation | - | 0.5808 | 58.08% |
| Skin corrosion | - | 0.8583 | 85.83% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4760 | 47.60% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.7387 | 73.87% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8123 | 81.23% |
| Acute Oral Toxicity (c) | III | 0.4985 | 49.85% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | + | 0.6958 | 69.58% |
| Thyroid receptor binding | + | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | + | 0.7386 | 73.86% |
| Aromatase binding | + | 0.6611 | 66.11% |
| PPAR gamma | + | 0.7266 | 72.66% |
| Honey bee toxicity | - | 0.6415 | 64.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 | 91.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.63% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.03% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.91% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.41% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.68% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.46% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.41% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.07% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.73% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.42% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163028190 |
| LOTUS | LTS0239481 |
| wikiData | Q105265276 |