(12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl) acetate
| Internal ID | 93608e95-acde-4d17-ace3-c332f002c628 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzazocines |
| IUPAC Name | (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl) acetate |
| SMILES (Canonical) | CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)C#N)COC(=O)C8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O |
| SMILES (Isomeric) | CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)C#N)COC(=O)C8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O |
| InChI | InChI=1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3 |
| InChI Key | BGFXHQYUWCGGLL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H42N4O10S |
| Molecular Weight | 770.80 g/mol |
| Exact Mass | 770.26216472 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/078be5e0-8603-11ee-a4c0-b915c367404a.jpg "2D Structure of (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6258 | 62.58% |
| Caco-2 | - | 0.8305 | 83.05% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5290 | 52.90% |
| OATP2B1 inhibitior | - | 0.7113 | 71.13% |
| OATP1B1 inhibitior | + | 0.8332 | 83.32% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9889 | 98.89% |
| P-glycoprotein inhibitior | + | 0.7871 | 78.71% |
| P-glycoprotein substrate | + | 0.7836 | 78.36% |
| CYP3A4 substrate | + | 0.7361 | 73.61% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7547 | 75.47% |
| CYP3A4 inhibition | + | 0.7852 | 78.52% |
| CYP2C9 inhibition | - | 0.7112 | 71.12% |
| CYP2C19 inhibition | - | 0.6672 | 66.72% |
| CYP2D6 inhibition | - | 0.7595 | 75.95% |
| CYP1A2 inhibition | - | 0.7713 | 77.13% |
| CYP2C8 inhibition | + | 0.7484 | 74.84% |
| CYP inhibitory promiscuity | - | 0.7725 | 77.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6086 | 60.86% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9219 | 92.19% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | + | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3746 | 37.46% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8493 | 84.93% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8292 | 82.92% |
| Acute Oral Toxicity (c) | III | 0.5708 | 57.08% |
| Estrogen receptor binding | + | 0.8548 | 85.48% |
| Androgen receptor binding | + | 0.8512 | 85.12% |
| Thyroid receptor binding | + | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | + | 0.8716 | 87.16% |
| Aromatase binding | + | 0.7349 | 73.49% |
| PPAR gamma | + | 0.8445 | 84.45% |
| Honey bee toxicity | - | 0.5797 | 57.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9419 | 94.19% |
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 | 99.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.42% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.08% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.53% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.99% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.82% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.86% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 92.26% | 95.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.44% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.20% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.80% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.70% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.57% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.08% | 82.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.10% | 89.62% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 87.97% | 95.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.05% | 85.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.93% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.25% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.90% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.77% | 89.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.60% | 96.39% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.43% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.24% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.92% | 96.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.58% | 91.03% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.41% | 91.79% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.30% | 91.00% |
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 | 14629489 |
| LOTUS | LTS0207960 |
| wikiData | Q105025842 |