CID 5481858
| Internal ID | 65d555ca-f7e0-414a-b5e3-47c4d7156a65 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (18S,19R,22S,23S)-7-butan-2-yl-3,19,22,26-tetrahydroxy-15-methoxy-6-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,20,25-octaene-5,24-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H31NO8/c1-5-12(2)16-11-14-10-13-6-7-15-21(19(13)24(34)20(14)30(37)31(16)3)25(35)23-26(36)22-17(32)8-9-18(33)28(22)39-29(23)27(15)38-4/h8-12,17-18,22,28,32-35H,5-7H2,1-4H3/t12?,17-,18+,22+,28+/m0/s1 |
| InChI Key | TYKMOHZJXOSHLY-UQTBBHHISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H31NO8 |
| Molecular Weight | 533.60 g/mol |
| Exact Mass | 533.20496695 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| Sch 56036 |
| C30H31NO8 |
| tetrahydroxy-methoxy-methyl-sec-butyl-[?]dione |
| 2H-[1]Benzopyrano[2',3':6,7]naphth[2,1-g]isoquinoline-1,14-dione, 6,7,9a,10,13,13a-hexahydro-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(1-methylpropyl)-, (9aS,10R,13S,13aS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5830 | 58.30% |
| Caco-2 | - | 0.8000 | 80.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4237 | 42.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8060 | 80.60% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.5337 | 53.37% |
| P-glycoprotein inhibitior | - | 0.4359 | 43.59% |
| P-glycoprotein substrate | + | 0.5114 | 51.14% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | + | 0.6109 | 61.09% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.8311 | 83.11% |
| CYP2C9 inhibition | - | 0.7357 | 73.57% |
| CYP2C19 inhibition | - | 0.6687 | 66.87% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.5576 | 55.76% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6303 | 63.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4512 | 45.12% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9469 | 94.69% |
| Skin irritation | - | 0.8186 | 81.86% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5523 | 55.23% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.8933 | 89.33% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7150 | 71.50% |
| Acute Oral Toxicity (c) | III | 0.6530 | 65.30% |
| Estrogen receptor binding | + | 0.8040 | 80.40% |
| Androgen receptor binding | + | 0.6757 | 67.57% |
| Thyroid receptor binding | + | 0.6055 | 60.55% |
| Glucocorticoid receptor binding | + | 0.7431 | 74.31% |
| Aromatase binding | - | 0.4950 | 49.50% |
| PPAR gamma | + | 0.6622 | 66.22% |
| Honey bee toxicity | - | 0.8100 | 81.00% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8507 | 85.07% |
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 | 96.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.19% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.43% | 94.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 89.31% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.99% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.88% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.16% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.12% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.72% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.63% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.32% | 80.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.92% | 93.99% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.30% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.75% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.68% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.11% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.10% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.74% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.56% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.61% | 96.47% |
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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| PubChem | 5481858 |
| LOTUS | LTS0236757 |
| wikiData | Q77513477 |