Kadhenrischinin D
| Internal ID | c1d23293-689f-40ca-8195-aeafd15cbb38 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (9R,13R,17R,19R)-19-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O6/c1-27(2)20-7-8-21-18(12-16(20)6-9-25(32)36-27)23(31)15-29(4)22(10-11-28(21,29)3)19-13-17-14-24(19)35-26(33)30(17,5)34/h6,9,12,17,19-20,22-24,31,34H,7-8,10-11,13-15H2,1-5H3/t17-,19+,20-,22?,23-,24-,28+,29-,30-/m1/s1 |
| InChI Key | WVARVCUKYGNGBL-GTFNCBLCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (9R,13R,17R,19R)-19-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one |
| (9R,13R,17R,19R)-19-hydroxy-16-((1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo(3.2.1)octan-7-yl)-8,8,13,17-tetramethyl-7-oxatetracyclo(10.7.0.03,9.013,17)nonadeca-1(12),2,4-trien-6-one |
| RefChem:150749 |
| CHEBI:227509 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | - | 0.7023 | 70.23% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8348 | 83.48% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.8930 | 89.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.8805 | 88.05% |
| P-glycoprotein inhibitior | + | 0.7297 | 72.97% |
| P-glycoprotein substrate | + | 0.5133 | 51.33% |
| CYP3A4 substrate | + | 0.7264 | 72.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | - | 0.8036 | 80.36% |
| CYP2C9 inhibition | - | 0.8560 | 85.60% |
| CYP2C19 inhibition | - | 0.9104 | 91.04% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8858 | 88.58% |
| CYP2C8 inhibition | + | 0.7096 | 70.96% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5426 | 54.26% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9553 | 95.53% |
| Skin irritation | + | 0.5339 | 53.39% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7030 | 70.30% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6666 | 66.66% |
| skin sensitisation | - | 0.7986 | 79.86% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6338 | 63.38% |
| Acute Oral Toxicity (c) | III | 0.4118 | 41.18% |
| Estrogen receptor binding | + | 0.8623 | 86.23% |
| Androgen receptor binding | + | 0.7582 | 75.82% |
| Thyroid receptor binding | + | 0.6433 | 64.33% |
| Glucocorticoid receptor binding | + | 0.8714 | 87.14% |
| Aromatase binding | + | 0.7897 | 78.97% |
| PPAR gamma | + | 0.6271 | 62.71% |
| Honey bee toxicity | - | 0.7953 | 79.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6483 | 64.83% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.63% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.15% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.06% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.51% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.26% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.26% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.08% | 96.43% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.33% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.82% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.23% | 85.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.26% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.08% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.12% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.40% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.07% | 82.38% |
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 | 146682379 |
| LOTUS | LTS0118737 |
| wikiData | Q105313431 |