Daphnodorin H
| Internal ID | 3f96a991-daae-4ed4-9431-de10ebfcda6e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1R,5S,6R,13S)-1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one |
| SMILES (Canonical) | C1C(C(OC2=C1C(=CC3=C2C4(C(=O)C5=C(C=C(C=C5OC4(O3)C6=CC=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H](OC2=C1C(=CC3=C2[C@]4(C(=O)C5=C(C=C(C=C5O[C@@]4(O3)C6=CC=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O |
| InChI | InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)29(38)28(37)24-20(35)9-17(33)10-22(24)40-30(29,41-23)14-3-7-16(32)8-4-14/h1-10,12,21,26,31-36,38H,11H2/t21-,26+,29-,30-/m1/s1 |
| InChI Key | SJKVDYNUXFTAEE-RAVJEGGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H22O11 |
| Molecular Weight | 558.50 g/mol |
| Exact Mass | 558.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | - | 0.8815 | 88.15% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6899 | 68.99% |
| OATP2B1 inhibitior | + | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.7172 | 71.72% |
| OATP1B3 inhibitior | - | 0.5271 | 52.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8892 | 88.92% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | - | 0.5680 | 56.80% |
| CYP3A4 substrate | + | 0.6479 | 64.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7943 | 79.43% |
| CYP3A4 inhibition | - | 0.6191 | 61.91% |
| CYP2C9 inhibition | - | 0.7423 | 74.23% |
| CYP2C19 inhibition | - | 0.8699 | 86.99% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.9561 | 95.61% |
| CYP2C8 inhibition | + | 0.6932 | 69.32% |
| CYP inhibitory promiscuity | - | 0.8847 | 88.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4607 | 46.07% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.7566 | 75.66% |
| Skin irritation | - | 0.6378 | 63.78% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7425 | 74.25% |
| Micronuclear | + | 0.8459 | 84.59% |
| Hepatotoxicity | - | 0.6569 | 65.69% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7557 | 75.57% |
| Acute Oral Toxicity (c) | III | 0.4119 | 41.19% |
| Estrogen receptor binding | + | 0.8001 | 80.01% |
| Androgen receptor binding | + | 0.7956 | 79.56% |
| Thyroid receptor binding | + | 0.5961 | 59.61% |
| Glucocorticoid receptor binding | + | 0.6861 | 68.61% |
| Aromatase binding | + | 0.5839 | 58.39% |
| PPAR gamma | + | 0.6572 | 65.72% |
| Honey bee toxicity | - | 0.7678 | 76.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8555 | 85.55% |
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 | 99.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.28% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.50% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.49% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.26% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.19% | 93.40% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.02% | 85.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.84% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.29% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.23% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.93% | 99.15% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.23% | 90.93% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.95% | 95.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.56% | 97.93% |
| CHEMBL240 | Q12809 | HERG | 81.45% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
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 | 15984107 |
| NPASS | NPC213632 |
| LOTUS | LTS0133697 |
| wikiData | Q105254381 |