(1S,2R,3S)-2-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,3,8-triol
| Internal ID | 28ad63bd-1208-4fbf-82ee-8ff9beb7022f |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S,2R,3S)-2-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,3,8-triol |
| SMILES (Canonical) | C1=CC2=C3C(=C1)OC4(C(C(C(C5=C4C=CC=C5O)O)Cl)O)OC3=CC=C2 |
| SMILES (Isomeric) | C1=CC2=C3C(=C1)OC4([C@@H]([C@@H]([C@H](C5=C4C=CC=C5O)O)Cl)O)OC3=CC=C2 |
| InChI | InChI=1S/C20H15ClO5/c21-17-18(23)16-11(6-3-7-12(16)22)20(19(17)24)25-13-8-1-4-10-5-2-9-14(26-20)15(10)13/h1-9,17-19,22-24H/t17-,18+,19-/m1/s1 |
| InChI Key | HMNTVNBFGYYJPC-CEXWTWQISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H15ClO5 |
| Molecular Weight | 370.80 g/mol |
| Exact Mass | 370.0608013 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S)-2-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,3,8-triol](https://plantaedb.com/storage/docs/compounds/2023/07/7435dc40-2689-11ee-a5d4-17311741d9c0.jpg "2D Structure of (1S,2R,3S)-2-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,3,8-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8282 | 82.82% |
| Caco-2 | - | 0.6578 | 65.78% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4325 | 43.25% |
| OATP2B1 inhibitior | - | 0.5773 | 57.73% |
| OATP1B1 inhibitior | + | 0.9213 | 92.13% |
| OATP1B3 inhibitior | + | 0.7888 | 78.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7106 | 71.06% |
| P-glycoprotein inhibitior | - | 0.6787 | 67.87% |
| P-glycoprotein substrate | - | 0.8855 | 88.55% |
| CYP3A4 substrate | + | 0.5149 | 51.49% |
| CYP2C9 substrate | - | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.7231 | 72.31% |
| CYP3A4 inhibition | - | 0.7288 | 72.88% |
| CYP2C9 inhibition | + | 0.5593 | 55.93% |
| CYP2C19 inhibition | - | 0.7187 | 71.87% |
| CYP2D6 inhibition | - | 0.8449 | 84.49% |
| CYP1A2 inhibition | - | 0.6151 | 61.51% |
| CYP2C8 inhibition | - | 0.5812 | 58.12% |
| CYP inhibitory promiscuity | - | 0.5431 | 54.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8557 | 85.57% |
| Carcinogenicity (trinary) | Non-required | 0.4828 | 48.28% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.5100 | 51.00% |
| Skin irritation | + | 0.5411 | 54.11% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6985 | 69.85% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7223 | 72.23% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7281 | 72.81% |
| Acute Oral Toxicity (c) | II | 0.3333 | 33.33% |
| Estrogen receptor binding | + | 0.7150 | 71.50% |
| Androgen receptor binding | + | 0.6362 | 63.62% |
| Thyroid receptor binding | + | 0.7735 | 77.35% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | + | 0.6974 | 69.74% |
| PPAR gamma | + | 0.8640 | 86.40% |
| Honey bee toxicity | - | 0.6886 | 68.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9575 | 95.75% |
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 | 98.57% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 96.56% | 89.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.52% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.72% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.83% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.30% | 94.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.21% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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To see more specific details click the taxa you are interested in.