Methyl 18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate
| Internal ID | df3a5d11-1363-4c18-a1ff-0befdc6eaecb |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | methyl 18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H33ClO11/c1-14(2)6-7-29-23-16(10-19(35)24(29)41-29)17-11-27(4)13-28(26(38)39-5)12-21(36)30(27,33)31(17,44-43-23)32(28)40-20-9-15(3)8-18(34)22(20)25(37)42-32/h6,8-11,19,21,23-24,34-36H,7,12-13H2,1-5H3 |
| InChI Key | LXBANIVXZDWATL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H33ClO11 |
| Molecular Weight | 629.00 g/mol |
| Exact Mass | 628.1711396 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/29c1c0c0-85f0-11ee-9fb5-bfb429c8ada6.jpg "2D Structure of Methyl 18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-enyl)-4-oxospiro[1,3-benzodioxine-2,19'-2,3,6-trioxahexacyclo[13.3.1.01,11.04,10.05,7.013,18]nonadeca-9,11-diene]-15'-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.8158 | 81.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5712 | 57.12% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8069 | 80.69% |
| OATP1B3 inhibitior | + | 0.8946 | 89.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | + | 0.7714 | 77.14% |
| P-glycoprotein substrate | + | 0.7039 | 70.39% |
| CYP3A4 substrate | + | 0.7329 | 73.29% |
| CYP2C9 substrate | - | 0.5937 | 59.37% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.6215 | 62.15% |
| CYP2C9 inhibition | - | 0.6883 | 68.83% |
| CYP2C19 inhibition | - | 0.6532 | 65.32% |
| CYP2D6 inhibition | - | 0.8589 | 85.89% |
| CYP1A2 inhibition | - | 0.7108 | 71.08% |
| CYP2C8 inhibition | + | 0.7791 | 77.91% |
| CYP inhibitory promiscuity | - | 0.6743 | 67.43% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Danger | 0.4616 | 46.16% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9213 | 92.13% |
| Skin irritation | - | 0.7010 | 70.10% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5258 | 52.58% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6783 | 67.83% |
| Acute Oral Toxicity (c) | III | 0.3772 | 37.72% |
| Estrogen receptor binding | + | 0.7771 | 77.71% |
| Androgen receptor binding | + | 0.7817 | 78.17% |
| Thyroid receptor binding | + | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | + | 0.7378 | 73.78% |
| Aromatase binding | + | 0.7136 | 71.36% |
| PPAR gamma | + | 0.7092 | 70.92% |
| Honey bee toxicity | - | 0.6581 | 65.81% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.69% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.06% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.84% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.41% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.06% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.28% | 85.30% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.92% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.62% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.14% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.66% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.84% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.60% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.86% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.73% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.44% | 95.93% |
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 | 75090744 |
| LOTUS | LTS0036955 |
| wikiData | Q104171411 |