Lysidiside V
| Internal ID | 4c863ead-2568-4644-a365-8a92f2d49166 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids |
| IUPAC Name | 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-methylbutan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C=C(C(=C1O)C2C(C(OC3=CC(=CC(=C23)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C=C(C(=C1O)[C@H]2[C@@H]([C@@H](OC3=CC(=CC(=C23)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C32H36O14/c1-12(2)7-16(36)23-20(45-32-30(43)29(42)26(39)21(11-33)46-32)10-18(38)24(27(23)40)25-22-17(37)8-15(35)9-19(22)44-31(28(25)41)13-3-5-14(34)6-4-13/h3-6,8-10,12,21,25-26,28-35,37-43H,7,11H2,1-2H3/t21-,25+,26-,28+,29+,30-,31+,32-/m1/s1 |
| InChI Key | CUJWFXHCPVQMHD-GFJLKBKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36O14 |
| Molecular Weight | 644.60 g/mol |
| Exact Mass | 644.21050582 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6257 | 62.57% |
| Caco-2 | - | 0.8969 | 89.69% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7435 | 74.35% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.7864 | 78.64% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8776 | 87.76% |
| P-glycoprotein inhibitior | + | 0.6092 | 60.92% |
| P-glycoprotein substrate | - | 0.5992 | 59.92% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 0.8297 | 82.97% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.8957 | 89.57% |
| CYP2C9 inhibition | - | 0.8535 | 85.35% |
| CYP2C19 inhibition | - | 0.8855 | 88.55% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.7574 | 75.74% |
| CYP2C8 inhibition | + | 0.6793 | 67.93% |
| CYP inhibitory promiscuity | - | 0.7636 | 76.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6995 | 69.95% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.8407 | 84.07% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8461 | 84.61% |
| Micronuclear | + | 0.5374 | 53.74% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9170 | 91.70% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5166 | 51.66% |
| Acute Oral Toxicity (c) | III | 0.6379 | 63.79% |
| Estrogen receptor binding | + | 0.8074 | 80.74% |
| Androgen receptor binding | + | 0.6445 | 64.45% |
| Thyroid receptor binding | - | 0.4889 | 48.89% |
| Glucocorticoid receptor binding | + | 0.5521 | 55.21% |
| Aromatase binding | - | 0.4877 | 48.77% |
| PPAR gamma | + | 0.6546 | 65.46% |
| Honey bee toxicity | - | 0.7446 | 74.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9465 | 94.65% |
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 | 98.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.61% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.96% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.58% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.42% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.76% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.73% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.64% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.39% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.94% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.83% | 94.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.86% | 97.23% |
| CHEMBL3194 | P02766 | Transthyretin | 82.32% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.26% | 86.33% |
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compound!
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