10,12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one
| Internal ID | d344f395-d566-437a-a828-842e4b62b813 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 10,12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H35NO6/c1-18-7-8-23-26(4,9-11-29(33)25(2,3)30(34)12-10-27(23,29)17-35-30)28(18)15-20-22(37-28)14-21(36-24(20)32)19-6-5-13-31-16-19/h5-7,13-14,16,23,33-34H,8-12,15,17H2,1-4H3 |
| InChI Key | SDTZNNOXVFJOFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H35NO6 |
| Molecular Weight | 505.60 g/mol |
| Exact Mass | 505.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 98.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10,12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one](https://plantaedb.com/storage/docs/compounds/2023/11/57b6bd50-85af-11ee-b65c-9d19f27101e1.jpg "2D Structure of 10,12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.7170 | 71.70% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7687 | 76.87% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9971 | 99.71% |
| P-glycoprotein inhibitior | + | 0.7820 | 78.20% |
| P-glycoprotein substrate | + | 0.5831 | 58.31% |
| CYP3A4 substrate | + | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.5927 | 59.27% |
| CYP2C9 inhibition | - | 0.7834 | 78.34% |
| CYP2C19 inhibition | - | 0.7642 | 76.42% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | + | 0.5470 | 54.70% |
| CYP2C8 inhibition | + | 0.7997 | 79.97% |
| CYP inhibitory promiscuity | - | 0.5761 | 57.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5283 | 52.83% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9345 | 93.45% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8355 | 83.55% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5292 | 52.92% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6716 | 67.16% |
| Acute Oral Toxicity (c) | III | 0.4171 | 41.71% |
| Estrogen receptor binding | + | 0.7913 | 79.13% |
| Androgen receptor binding | + | 0.7671 | 76.71% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.8256 | 82.56% |
| Aromatase binding | + | 0.8221 | 82.21% |
| PPAR gamma | + | 0.7218 | 72.18% |
| Honey bee toxicity | - | 0.8011 | 80.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.16% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.86% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.87% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.38% | 89.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 92.90% | 88.84% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.62% | 91.49% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.36% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.64% | 93.40% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.99% | 97.79% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.78% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.20% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.01% | 97.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.86% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.86% | 81.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.69% | 96.77% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.59% | 96.39% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.24% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.17% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.73% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.66% | 83.00% |
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 | 85380268 |
| LOTUS | LTS0250135 |
| wikiData | Q105250836 |