13-epi-higginsianin C
| Internal ID | 2d451bfc-c588-45e5-84a5-db61e1781556 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 3-[[(3R,4aR,6aR,7R,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[f]chromen-7-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O5/c1-15-8-9-20-26(6,19(15)14-18-23(28)16(2)17(3)31-24(18)29)12-11-22-27(20,7)13-10-21(32-22)25(4,5)30/h19-22,28,30H,1,8-14H2,2-7H3/t19-,20-,21-,22-,26-,27+/m1/s1 |
| InChI Key | WJLHNBLWQUYSAS-VDCPFADWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL4519308 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | - | 0.5438 | 54.38% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7650 | 76.50% |
| OATP2B1 inhibitior | - | 0.7204 | 72.04% |
| OATP1B1 inhibitior | + | 0.8117 | 81.17% |
| OATP1B3 inhibitior | - | 0.4496 | 44.96% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8690 | 86.90% |
| P-glycoprotein inhibitior | - | 0.4331 | 43.31% |
| P-glycoprotein substrate | - | 0.7231 | 72.31% |
| CYP3A4 substrate | + | 0.7041 | 70.41% |
| CYP2C9 substrate | + | 0.6616 | 66.16% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.8337 | 83.37% |
| CYP2C9 inhibition | - | 0.6814 | 68.14% |
| CYP2C19 inhibition | - | 0.5201 | 52.01% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | + | 0.6008 | 60.08% |
| CYP2C8 inhibition | + | 0.5114 | 51.14% |
| CYP inhibitory promiscuity | - | 0.8056 | 80.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.6050 | 60.50% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.5891 | 58.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6571 | 65.71% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5798 | 57.98% |
| skin sensitisation | - | 0.7762 | 77.62% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7015 | 70.15% |
| Acute Oral Toxicity (c) | III | 0.4883 | 48.83% |
| Estrogen receptor binding | + | 0.7821 | 78.21% |
| Androgen receptor binding | + | 0.6597 | 65.97% |
| Thyroid receptor binding | + | 0.6246 | 62.46% |
| Glucocorticoid receptor binding | + | 0.7898 | 78.98% |
| Aromatase binding | + | 0.7834 | 78.34% |
| PPAR gamma | + | 0.7072 | 70.72% |
| Honey bee toxicity | - | 0.8857 | 88.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.41% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.31% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.64% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.98% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.64% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.14% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.79% | 96.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.44% | 89.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.96% | 96.43% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.12% | 99.43% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.89% | 90.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.11% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.64% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.80% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.22% | 92.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.06% | 96.90% |
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 | 145720805 |
| LOTUS | LTS0164550 |
| wikiData | Q105306904 |